Your browser doesn't support javascript.
loading
Mostrar: 20 | 50 | 100
Resultados 1 - 20 de 21
Filtrar
1.
J Biomol Struct Dyn ; : 1-18, 2023 Nov 03.
Artículo en Inglés | MEDLINE | ID: mdl-37922151

RESUMEN

Leishmaniasis is one of the most neglected parasitic diseases worldwide. The toxicity of current drugs used for its treatment is a major obstacle to their effectiveness, necessitating the discovery and development of new therapeutic agents for better disease control. In Leishmania parasites, N-Myristoyltransferase (NMT) has been identified as a promising target for drug development. Thus, exploring well-known medicinal plants such as Azadirachta indica and their phytochemicals can offer a diverse range of treatment options, potentially leading to disease prevention and control. To assess the therapeutic potential of these compounds, their ADMET prediction and drug-likeness properties were analyzed. The top 4 compounds were selected which had better and significantly low binding energy than the reference molecule QMI. Based on the binding energy score of the top compounds, the results show that Isonimocinolide has the highest binding affinity (-9.8 kcal/mol). In addition, a 100 ns MD simulation of the four best compounds showed that Isonimocinolide and Nimbolide have good stability with LmNMT. These compounds were then subjected to MMPBSA (last 30 ns) calculation to analyze protein-ligand stability and dynamic behavior. Nimbolide and Meldenin showed lowest binding free energy i.e. -84.301 kJ/mol and -91.937 kJ/mol respectively. DFT was employed to calculate the HOMO-LUMO energy gap, global reactivity parameters, and molecular electrostatic potential of all hit molecules. The promising results obtained from MD simulations and MMPBSA analyses provide compelling evidence for the potential use of these compounds in future drug development efforts for the treatment of leishmaniasis.Communicated by Ramaswamy H. Sarma.

2.
J Biomol Struct Dyn ; : 1-14, 2023 Sep 21.
Artículo en Inglés | MEDLINE | ID: mdl-37732349

RESUMEN

The emergence and immune evasion ability of SARS-CoV-2 Omicron strains, mainly BA.5.2 and BF.7 and other variants of concern have raised global apprehensions. With this context, the discovery of multitarget inhibitors may be proven more comprehensive paradigm than its one-drug-to-one target counterpart. In the current study, a library of 271 phytochemicals from 25 medicinal plants from the Indian Himalayan Region has been virtually screened against SARS-CoV-2 by targeting nine virus proteins, viz., papain-like protease, main protease, nsp12, helicase, nsp14, nsp15, nsp16, envelope, and nucleocapsid for screening of a multi-target inhibitor against the viral replication. Initially, 94 phytochemicals were screened by a hybrid machine learning model constructed by combining 6 confirmatory bioassays against SARS-CoV-2 replication using an instance-based learner lazy k-nearest neighbour classifier. Further, 25 screened compounds with excellent drug-like properties were subjected to molecular docking. The phytochemical Cepharadione A from the plant Piper longum showed binding potential against four proteins with the highest binding energy of -10.90 kcal/mol. The compound has acceptable absorption, distribution, metabolism, excretion, and toxicity properties and exhibits stable binding behaviour in terms of root mean square deviation (0.068 ± 0.05 nm), root-mean-square fluctuation, hydrogen bonds, solvent accessible surface area (83.88-161.89 nm2), and molecular mechanics Poisson-Boltzmann surface area during molecular dynamics simulation of 200 ns with selected target proteins. Concerning the utility of natural compounds in the therapeutics formulation, Cepharadione A could be further investigated as a remarkable lead candidate for the development of therapeutic drugs against SARS-CoV-2.Communicated by Ramaswamy H. Sarma.

3.
Antibiotics (Basel) ; 12(2)2023 Jan 29.
Artículo en Inglés | MEDLINE | ID: mdl-36830181

RESUMEN

Antimicrobial resistance increases day by day around the world. To overcome this situation new antimicrobial agents are needed. Spices such as clove, ginger, coriander, garlic, and turmeric have the potential to fight resistant microbes. Due to their therapeutic properties, medicinal herbs and spices have been utilized as herbal medicines since antiquity. They are important sources of organic antibacterial substances that are employed in treating infectious disorders caused by pathogens such as bacteria. The main focus of the study is the bioactivity of the active ingredients present in different kinds of naturally available spices. We conducted a thorough search of PubMed, Google Scholar, and Research Gate for this review. We have read many kinds of available literature, and in this paper, we conclude that many different kinds of naturally available spices perform some form of bioactivity. After reading several papers, we found that some spices have good antimicrobial and antifungal properties, which may help in controlling the emerging antimicrobial resistance and improving human health. Spices have many phytochemicals, which show good antimicrobial and antifungal effects. This review of the literature concludes that the natural bioactivate compounds present in spices can be used as a drug to overcome antimicrobial resistance in human beings.

4.
J Biomol Struct Dyn ; 41(21): 11373-11393, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-36576222

RESUMEN

Peroxisome proliferator-activated receptor gamma (PPARγ) agonists are potent insulin sensitizers in treating type 2 diabetes. Despite being very effective in the fight against diabetes-mediated complications, PPARγ agonists are accompanied by severe side effects leading to complicated health problems, making the discovery of novel safe ligands highly pertinent. A significant intense research effort is in progress to explore the PPARγ activating potential of a wide range of natural compounds. Lemon (Citrus limon) contains various bioactive flavonoids, and eriocitrin is the major flavonoid. It possesses substantial antioxidant and anticancer, lipid-lowering activities and prevents obesity-associated metabolic diseases. Eriocitrin is metabolized to eriodictyol in the intestine, and the absorbed eriodictyol undergoes conversion to numerous metabolites in vivo. It is unclear if eriocitrin or its metabolites are responsible for their beneficial effects. We have used molecular docking, ADMET properties, drug-likeness score and molecular dynamics simulation study to find if eriocitrin and its metabolites are potent binders for PPARγ. Docking studies revealed that eriocitrin binds to PPARγ with the highest binding energy, but ADMET properties and in vivo studies show that the bioavailability of eriocitrin is very poor. Molecular dynamics studies were carried out to validate the docking results, and multiple parameters like RMSD, RMSF, Radius of gyration, SASA, hydrogen bond analysis, interaction energy, principal component analysis, Gibbs free energy and MM-PBSA were calculated. Based on our studies, eriodictyol, eriodictyol 7-O-glucuronide, eriodictyol 3'-O-glucuronide, homoeriodictyol and homoeriodictyol 7-O-glucuronide which are metabolites of eriocitrin appear to be potent partial agonists of PPARγ under physiological conditions.Communicated by Ramaswamy H. Sarma.


Asunto(s)
Citrus , Diabetes Mellitus Tipo 2 , Humanos , PPAR gamma/agonistas , Simulación del Acoplamiento Molecular , Simulación de Dinámica Molecular , Glucurónidos , Flavonoides/farmacología , Suplementos Dietéticos
5.
J Tradit Complement Med ; 12(5): 477-487, 2022 Sep.
Artículo en Inglés | MEDLINE | ID: mdl-36081821

RESUMEN

Background and aim: The ingredients viz., Artemisia roxburghiana, Cissampelos pareira, Stephania glabra, Drimia indica, Roylea cinerea, Tinospora sinensis and Curcuma longa of the present formulation are used to treat diabetes in the Indian traditional medical system. Adopting the concept of multiple herbal mixtures for better therapeutic effects from the ancient Ayurvedic text Sarangdhar Samhita, the present study aimed to develop a polyherbal formulation (PHF) of seven herbs and to evaluate its sodium-glucose cotransporter protein-2 (SGLT2) inhibitory effect on type 2 diabetic rats. Experimental procedure: Streptozotocin (STZ) (60 mg/kg) and nicotinamide (NAM) (120 mg/kg) were intraperitoneally administered to induce type 2 diabetes in Wistar rats. The animals were divided into 5 groups viz. normal control, diabetic control, positive control (dapagliflozin at 0.1 mg/kg) and two test groups (PHF at 250 and 500 mg/kg). Various parameters including blood glucose, serum glutamic pyruvic transaminase (SGPT), serum glutamic-oxaloacetic transaminase (SGOT), bilirubin, triglycerides and creatinine were measured. Results and conclusion: The treatment with PHF (250 and 500 mg/kg) showed a significant (p < 0.05) decrease in blood glucose levels by 56.37% and 58.17%, respectively. The levels of SGOT, SGPT and bilirubin were significantly reduced in PHF-fed diabetic rats. Histopathological examination revealed no major changes in the treated groups as compared to the normal control. The molecular docking study showed strong binding of ß-sitosterol, insulanoline, warifteine, dehydrocorydalmine, taraxerol acetate, lupeol, corydalmine and luteolin to SGLT2 protein. The present study concludes that PHF has promising antidiabetic activity via inhibiting SGLT2 protein without showing any adverse effects.

6.
Biomed Res Int ; 2022: 2051017, 2022.
Artículo en Inglés | MEDLINE | ID: mdl-35832855

RESUMEN

A growing demand exists for nutraceuticals, which seem to reside in the grey area between pharmaceuticals and food. Nutraceuticals, up today, do not have a specific definition distinct from those of other food-derived categories, e.g., food supplements, herbal products, functional foods, and fortified foods. They have, however, a pharmacological beneficial effect on health. Many studies have been recently addressed to assess their safety, efficacy, and regulation. The object of writing this review article is that we need to pay more attention to natural and organic foods. The bases of nutraceutical components (food supplements) are known for potent and powerful clinical evidence effects on the treatment of hypertension and type 2 diabetes.


Asunto(s)
Diabetes Mellitus Tipo 2 , Diabetes Mellitus Tipo 2/tratamiento farmacológico , Suplementos Dietéticos , Alimentos Funcionales , Humanos
7.
Struct Chem ; 33(5): 1815-1831, 2022.
Artículo en Inglés | MEDLINE | ID: mdl-35153452

RESUMEN

The COVID-19 is still pandemic due to emerging of various variant of concern of SARS-CoV2. Hence, it is devastating the world, causing significant economic as well as social chaos. This needs great effort to search and develop effective alternatives along with vaccination. Therefore, to continue drug discovery endeavors, we used chalcone derivatives to find an effective drug candidate against SARS-CoV2. Chalcone is a common simple scaffold that exists in many diets as well as in traditional medicine. Natural as well as synthetic chalcones have shown numerous interesting biological activities and are also effective in fighting various diseases. Hence, various computational methods were applied to find out potential inhibitors of 3CLPro using a library of 3000 compounds of chalcones. Firstly, the screening by structure-based pharmacophore model yielded 84 hits that were subjected to molecular docking. The top 10 docked compounds were characterized for stability by using 100 ns molecular dynamic (MD) simulation approach. Further, the binding free energy calculation by MMPBSA showed that four compounds bind to 3CLPro enzyme with high affinity, i.e., - 87.962 (kJ/mol), - 66.125 (kJ/mol), - 59.589 (kJ/mol), and - 66.728 (kJ/mol), respectively. Since chalcone is a common simple scaffold that is present in many diets as well as in traditional medicine, we suggest that screened compounds may emerge as promising drug candidates for SARS-CoV-2. These compounds may be investigated in vitro to evaluate the efficacy against SARS-CoV-2. Supplementary Information: The online version contains supplementary material available at 10.1007/s11224-022-01887-2.

8.
J Biomol Struct Dyn ; 40(20): 9885-9896, 2022.
Artículo en Inglés | MEDLINE | ID: mdl-34151733

RESUMEN

COVID-19 caused by SARS-CoV-2 is responsible for the deaths of millions of people worldwide. It is having devastating effects on the people of all countries. In this regard, the phytochemicals of medicinal plants could be explored to prevent this disease. M. oleifera is a miracle plant with antibacterial, antiviral, and antioxidant properties because of its high content of flavonoids, glucosides and glucosinolates. Therefore, we constructed a library of 294 phytochemicals of M. oleifera and filtered it through the FAF-Drugs4. Further, molecular docking studies of filtered phytochemicals were performed with Mpro enzyme to investigate the binding interactions. Drug likeness properties, ADMET prediction were analyzed to determine the therapeutic aspect of these compounds. Based on the binding energy score of the top 4 compounds, the results indicate that Vicenin-2 has the highest binding affinity (-8.6 kcal mol-1) as compared to the reference molecule (-8.4 kcal mol-1). ADMET result reveals that all top four compounds have minimal toxic effects and good absorption. Further, 500 ns molecular dynamics simulation of the top four compounds showed that Kaempferol-3-O-rutinoside and Vitexin have good stability with Mpro. These two compounds were then subjected for MMPBSA (last 50 ns) calculation to analyze the protein-ligand stability and dynamic behavior. Kaempferol-3-O-rutinoside and Vitexin showed very good binding free energy i.e. -40.136 kJ mol-1 and -26.784 kJ mol-1, respectively. Promising outcomes from MD simulations evidence the worth of these compounds for future drug development to combat coronavirus disease.Communicated by Ramaswamy H. Sarma.


Asunto(s)
Proteasas 3C de Coronavirus , Moringa , Fitoquímicos , Inhibidores de Proteasas , Simulación del Acoplamiento Molecular , Simulación de Dinámica Molecular , Moringa/química , Inhibidores de Proteasas/farmacología , SARS-CoV-2 , Fitoquímicos/farmacología , Proteasas 3C de Coronavirus/antagonistas & inhibidores
9.
PLoS One ; 16(6): e0252759, 2021.
Artículo en Inglés | MEDLINE | ID: mdl-34125862

RESUMEN

Bacterial Leaf Blight (BLB) disease is an extremely ruinous disease in rice, caused by Xanthomonas oryzae pv. oryzae (Xoo). Although various chemicals are available to manage BLB, they are toxic to the environment as well as humans. Hence there is a need to develop new pesticides as alternatives to hazardous chemicals. Therefore, a study was carried out to discover new potent natural pesticides against Xoo from different solvent extracts of Vernonia cinerea. Among all the fractions, the methanolic extract showed the highest inhibition zone. Further, to gain mechanistic insight of inhibitory action, 40 molecules of methanolic extracts were subjected for in silico study against two enzymes D-alanine-D-alanine ligase (Ddl) and Peptide deformylase (PDF). In silico study showed Rutin and Methanone, [1,4-dimethyl-7-(1- methylethyl)-2- azulenyl]phenyl have a good binding affinity with Ddl while Phenol, 2,4-bis(1-phenylethyl)- and 1,2-Benzenedicarboxylic acid, diisooctyl ester showed an excellent binding affinity to PDF. Finally, the system biology approach was applied to understand the agrochemical's effect in the cell system of bacteria against both the enzymes. Conclusively, these four-hit compounds may have strong potential against Xoo and can be used as biopesticides in the future.


Asunto(s)
Antibacterianos/farmacología , Extractos Vegetales/farmacología , Veronica/química , Xanthomonas/efectos de los fármacos , Amidohidrolasas/química , Amidohidrolasas/metabolismo , Antibacterianos/química , Proteínas Bacterianas/química , Proteínas Bacterianas/metabolismo , Ligandos , Metanol/química , Simulación del Acoplamiento Molecular , Péptido Sintasas/química , Péptido Sintasas/metabolismo , Ácidos Ftálicos/análisis , Ácidos Ftálicos/química , Ácidos Ftálicos/farmacología , Extractos Vegetales/química , Unión Proteica , Rutina/análisis , Rutina/química , Rutina/farmacología
10.
Sci Total Environ ; 771: 144764, 2021 Jun 01.
Artículo en Inglés | MEDLINE | ID: mdl-33736157

RESUMEN

Heavy metals like Cr (VI), when released into the environment, pose a serious threat to animal and human health. In this study, iron and (3-Aminopropyl)triethoxysilane (APTES) biochar composites were prepared from the biochar, which was produced through the pyrolysis of rice straw at 400 and 600 °C, using the chemical processes with an aim that the doping of pristine biochar structure with the Fe and NH2 radicals would enhance the removal of Cr (VI) and Zn (II) adsorption in both aqueous solution and soil. Both biochar composites were mixed at a rate of 3% (w/w) with the mine soil for the soil incubation test, and after completion of the test, a soil fertility index (SFI) was calculated. Results showed that both iron and APTES biochar composites followed the Langmuir-Freundlich isotherm showing the maximum removal capacity of 100.59 mg/g for Cr (VI) by APTES/SiBC 600 and maximum adsorption capacity of 83.92 mg/g for Zn2+ by Fe/BC 400. The SFI of the mine-soil amended with both Fe and APTES biochar composites were 16.67 and 13.04%, respectively higher than the controlled study. The mitotic index of the A. cepa cells that grew up in the soil amended with Fe/BC and APTES/SiBC were 40.47 and 44.45%, respectively, higher than the controlled study. The results indicated that the incorporation of the Fe and APTES biochar composites in the soil effectively reduced the metal toxicity and improved the soil physicochemical properties. This study opens up the prospects of using biochar composites in contaminated soil and water treatments.


Asunto(s)
Metales Pesados , Oryza , Contaminantes del Suelo , Adsorción , Carbón Orgánico , Humanos , Hierro , Metales Pesados/análisis , Extractos Vegetales , Propilaminas , Silanos , Suelo , Contaminantes del Suelo/análisis , Zinc
11.
Mol Divers ; 25(3): 1731-1744, 2021 Aug.
Artículo en Inglés | MEDLINE | ID: mdl-33079314

RESUMEN

Recently emerged SARS-CoV-2 is the cause of the ongoing outbreak of COVID-19. It is responsible for the deaths of millions of people and has caused global economic and social disruption. The numbers of COVID-19 cases are increasing exponentially across the world. Control of this pandemic disease is challenging because there is no effective drug or vaccine available against this virus and this situation demands an urgent need for the development of anti-SARS-CoV-2 potential medicines. In this regard, the main protease (Mpro) has emerged as an essential drug target as it plays a vital role in virus replication and transcription. In this research, we have identified two novel potent inhibitors of the Mpro (PubChem3408741 and PubChem4167619) from PubChem database by pharmacophore-based high-throughput virtual screening. The molecular docking, toxicity, and pharmacophore analysis indicate that these compounds may act as potential anti-viral candidates. The molecular dynamic simulation along with the binding free energy calculation by MMPBSA showed that these compounds bind to Mpro enzyme with high stability over 50 ns. Our results showed that two compounds: PubChem3408741 and PubChem4167619 had the binding free energy of - 94.02 kJ mol-1 and - 122.75 kJ mol-1, respectively, as compared to reference X77 (- 76.48 kJ mol-1). Based on our work's findings, we propose that these compounds can be considered as lead molecules for targeting Mpro enzyme and they can be potential SARS-CoV-2 inhibitors. These inhibitors could be tested in vitro and explored for effective drug development against COVID-19.


Asunto(s)
Proteasas 3C de Coronavirus/antagonistas & inhibidores , Inhibidores de Proteasas/química , Inhibidores de Proteasas/farmacología , SARS-CoV-2/enzimología , Proteasas 3C de Coronavirus/química , Proteasas 3C de Coronavirus/metabolismo , Evaluación Preclínica de Medicamentos , Simulación del Acoplamiento Molecular , Inhibidores de Proteasas/metabolismo , Conformación Proteica , SARS-CoV-2/efectos de los fármacos , Termodinámica , Interfaz Usuario-Computador
12.
J Biomol Struct Dyn ; 39(17): 6524-6538, 2021 10.
Artículo en Inglés | MEDLINE | ID: mdl-32748738

RESUMEN

Diabetes mellitus (DM) is a complicated metabolic disorder with several enzymes, including α-amylase and α-glycosidase. The α-amylase is responsible for postprandial glucose levels; therefore, inhibiting its activity is helpful in diabetes management. Hence, to find natural inhibitors of α-amylase, we have prepared a 257 phytochemical library from selected medicinal plants with antidiabetic activity and conducted a virtual screening and molecular dynamics study. Seventy-nine phytochemicals were screened out of 257 phytochemicals based on binding energy, ranged from -10.1 kcal mol-1 to -7.6 kcal mol-1. The binding energies of screened compounds were lower or equal to the reference molecule (-7.6 kcal mol-1). The binding affinity of six screened phytochemicals was re-scored by X-SCORE. These phytochemicals were subjected to ADMET and Drug-likeness analysis. After screening docking and drug-likeness analysis, six phytochemicals viz., Shahidine, Epicatechin, Quercetin, Isocolumbin, Ellagic acid, Luteolin and a reference molecule (Acarbose) were subjected to Molecular dynamics (MD) simulation to analyze the stability of the docked protein-ligand complex. The values of root mean square deviation, RMSF, RG, SASA, H-Bond, the interaction energy of all protein-ligand complexes were calculated after 30 ns of MD simulation. The results of screened complexes revealed good stability as compared to reference Acarbose. Pharmacophore features of the screened phytochemicals and α-amylase inhibitors showed many common pharmacophore features. Based on finding the screened phytochemicals, e.g. Shahidine, Epicatechin, Quercetin, Isocolumbin, Ellagic acid, and Luteolin, may be used as a potential inhibitors against α-amylase. These phytochemicals could be optimized and synthesized to develop potential drugs to manage and treat diabetes, targeting α-amylase.Communicated by Ramaswamy H. Sarma.


Asunto(s)
Inhibidores Enzimáticos/farmacología , Fitoquímicos/farmacología , Plantas Medicinales , alfa-Amilasas/antagonistas & inhibidores , Simulación del Acoplamiento Molecular , Simulación de Dinámica Molecular , Plantas Medicinales/química
13.
Mol Divers ; 25(3): 1665-1677, 2021 Aug.
Artículo en Inglés | MEDLINE | ID: mdl-32602074

RESUMEN

The outbreak of SARS-CoV-2 and deaths caused by it all over the world have imposed great concern on the scientific community to develop potential drugs to combat Coronavirus disease-19 (COVID-19). In this regard, lichen metabolites may offer a vast reservoir for the discovery of antiviral drug candidates. Therefore, to find novel compounds against COVID-19, we created a library of 412 lichen compounds and subjected to virtual screening against the SARS-CoV-2 Main protease (Mpro). All the ligands were virtually screened, and 27 compounds were found to have high affinity with Mpro. These compounds were assessed for drug-likeness analysis where two compounds were found to fit well for redocking studies. Molecular docking, drug-likeness, X-Score, and toxicity analysis resulting in two lichen compounds, Calycin and Rhizocarpic acid with Mpro-inhibiting activity. These compounds were finally subjected to molecular dynamics simulation to compare the dynamics behavior and stability of the Mpro after ligand binding. The binding energy was calculated by MM-PBSA method to determine the intermolecular protein-ligand interactions. Our results showed that two compounds; Calycin and Rhizocarpic acid had the binding free energy of - 42.42 kJ mol/1 and - 57.85 kJ mol/1 respectively as compared to reference X77 (- 91.78 kJ mol/1). We concluded that Calycin and Rhizocarpic acid show considerable structural and pharmacological properties and they can be used as hit compounds to develop potential antiviral agents against SARS-CoV-2. These lichen compounds may be a suitable candidate for further experimental analysis.


Asunto(s)
Antivirales/química , Antivirales/farmacología , Proteasas 3C de Coronavirus/antagonistas & inhibidores , Líquenes/química , Inhibidores de Proteasas/química , Inhibidores de Proteasas/farmacología , SARS-CoV-2/efectos de los fármacos , Antivirales/metabolismo , Proteasas 3C de Coronavirus/química , Proteasas 3C de Coronavirus/metabolismo , Evaluación Preclínica de Medicamentos , Líquenes/metabolismo , Ligandos , Simulación del Acoplamiento Molecular , Inhibidores de Proteasas/metabolismo , Conformación Proteica , SARS-CoV-2/enzimología
14.
Sci Rep ; 10(1): 20397, 2020 11 23.
Artículo en Inglés | MEDLINE | ID: mdl-33230180

RESUMEN

COVID-19 caused by the SARS-CoV-2 is a current global challenge and urgent discovery of potential drugs to combat this pandemic is a need of the hour. 3-chymotrypsin-like cysteine protease (3CLpro) enzyme is the vital molecular target against the SARS-CoV-2. Therefore, in the present study, 1528 anti-HIV1compounds were screened by sequence alignment between 3CLpro of SARS-CoV-2 and avian infectious bronchitis virus (avian coronavirus) followed by machine learning predictive model, drug-likeness screening and molecular docking, which resulted in 41 screened compounds. These 41 compounds were re-screened by deep learning model constructed considering the IC50 values of known inhibitors which resulted in 22 hit compounds. Further, screening was done by structural activity relationship mapping which resulted in two structural clefts. Thereafter, functional group analysis was also done, where cluster 2 showed the presence of several essential functional groups having pharmacological importance. In the final stage, Cluster 2 compounds were re-docked with four different PDB structures of 3CLpro, and their depth interaction profile was analyzed followed by molecular dynamics simulation at 100 ns. Conclusively, 2 out of 1528 compounds were screened as potential hits against 3CLpro which could be further treated as an excellent drug against SARS-CoV-2.


Asunto(s)
Fármacos Anti-VIH/farmacología , Antivirales/farmacología , Tratamiento Farmacológico de COVID-19 , Quimioinformática/métodos , Aprendizaje Profundo , Reposicionamiento de Medicamentos/métodos , VIH-1/efectos de los fármacos , Simulación de Dinámica Molecular , Inhibidores de Proteasas/farmacología , SARS-CoV-2/efectos de los fármacos , COVID-19/virología , Proteasas 3C de Coronavirus/antagonistas & inhibidores , Evaluación Preclínica de Medicamentos/métodos , Humanos , Virus de la Bronquitis Infecciosa/efectos de los fármacos , Simulación del Acoplamiento Molecular , SARS-CoV-2/enzimología
15.
J Ethnopharmacol ; 248: 112268, 2020 Feb 10.
Artículo en Inglés | MEDLINE | ID: mdl-31593813

RESUMEN

ETHNOPHARMACOLOGICAL RELEVANCE: Phyllanthus emblica Linn. (Syn. Emblica officinalis Gaertn.), has been used to cure many ailments of human beings. Literature survey demonstrates that it has many pharmacological activities i.e. antidiabetic, antioxidant, anti-microbial, antifungal, antiallergic, antiviral, and anticancer properties. AIM OF THE STUDY: The present study aimed to identify the novel plant-derived antidiabetic compounds from P. emblica to understand the molecular basis of antidiabetic activities. MATERIAL AND METHODS: Text mining analysis of P. emblica and its disease association was carried out using server DLAD4U. Due to the highest score of P. emblica with diabetes, the virtual screening of a phytochemical library of P. emblica against three targets of diabetes was carried out. After that FAF-Drug4, admetSAR and DruLiTo servers were used for drug-likeness prediction. Additionally, pharmacophore modeling was also carried out to understand the antidiabetic activity of screened compounds. RESULTS: The docking scores, drug-likeness and pharmacophore studies found that Ellagic acid, Estradiol, Sesamine, Kaempferol, Zeatin, Quercetin, and Leucodelphinidin are potential antidiabetic compounds. CONCLUSIONS: Our study shows that phytochemicals of P. emblica are very potential antidiabetic candidates. Using the modern techniques these molecules could be used to develop an effective antidiabetic drugs from a natural resource.


Asunto(s)
Péptido 1 Similar al Glucagón/metabolismo , Hipoglucemiantes/farmacología , PPAR gamma/metabolismo , Phyllanthus emblica , Fitoquímicos/farmacología , Transportador 2 de Sodio-Glucosa/metabolismo , Simulación por Computador , Diabetes Mellitus Tipo 2/tratamiento farmacológico , Diabetes Mellitus Tipo 2/metabolismo , Humanos , Hipoglucemiantes/farmacocinética , Modelos Biológicos , Simulación del Acoplamiento Molecular , Fitoquímicos/farmacocinética , Fitoterapia
16.
Environ Sci Pollut Res Int ; 26(12): 11940-11950, 2019 Apr.
Artículo en Inglés | MEDLINE | ID: mdl-30825122

RESUMEN

Dust storms affect the primary productivity of the ocean by providing necessary micronutrients to the surface layer. One such dust storm during March 2012 led to a substantial reduction in visibility and enhancement in aerosol optical depth (AOD) up to ~ 0.8 (AOD increased from 0.1 to 0.9) over the Arabian Sea. We explored the possible effects and mechanisms through which this particular dust storm could impact the ocean's primary productivity (phytoplankton concentration), using satellite-borne remote sensors and reanalysis model data (2003-2016). The climatological analyses revealed anomalous March 2012 in terms of dust deposition and enhancement in phytoplankton concentration in the month of March during 2003-2016 over this region. The studied dust storm accounts for increase in the daily average surface dust deposition rate from ~ 3 to ~53 mg m-2 day-1, which is followed by a significant enhancement in the chlorophyll-a (Chl_a) concentration (~ 2 to ~9 mg m-3). We show strong association between a dust storm and an event of anomalously high biological production (with a 4-day forward lag) in the Arabian Sea. We suggest that the increase in biological production results from the superposition of two complementary processes (deposition of atmospheric nutrients and deepening of the mixed layer due to dust-induced sea surface temperature cooling) that enhance nutrient availability in the euphotic layer.


Asunto(s)
Contaminantes Atmosféricos/análisis , Polvo/análisis , Monitoreo del Ambiente , Fitoplancton/fisiología , Aerosoles/análisis , Clorofila/análogos & derivados , Clorofila A , Fitoplancton/crecimiento & desarrollo , Estaciones del Año
17.
Lasers Med Sci ; 31(9): 1741-1750, 2016 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-27495130

RESUMEN

The present work reports the photo-biomodulatory effect of red (632.8 nm) and near infrared (785 and 830 nm) lasers on burn injury in Swiss albino mice. Animals were induced with a 15-mm full thickness burn injury and irradiated with various fluences (1, 2, 3, 4, and 6 J/cm2) of each laser wavelength under study having a constant fluence rate (8.49 mW/cm2). The size of the injury following treatment was monitored by capturing the wound images at regular time intervals until complete healing. Morphometric assessment indicated that the group treated with 3-J/cm2 fluence of 830 nm had a profound effect on healing as compared to untreated controls and various fluences of other wavelengths under study. Histopathological assessment of wound repair on treatment with an optimum fluence (3 J/cm2) of 830 nm performed on days 2, 6, 12, and 18 post-wounding resulted in enhanced wound repair with migration of fibroblasts, deposition of collagen, and neovascularization as compared to untreated controls. The findings of the present study have clearly demonstrated that a single exposure of 3-J/cm2 fluence at 830-nm enhanced burn wound healing progression in mice, which is equivalent to 5 % povidone iodine treatment (reference standard), applied on a daily basis till complete healing.


Asunto(s)
Quemaduras/radioterapia , Terapia por Luz de Baja Intensidad/métodos , Cicatrización de Heridas/efectos de la radiación , Animales , Quemaduras/patología , Colágeno , Femenino , Masculino , Ratones
18.
Exp Parasitol ; 151-152: 1-7, 2015.
Artículo en Inglés | MEDLINE | ID: mdl-25655406

RESUMEN

A full-length complementary DNA (cDNA) encoding Cu/Zn-superoxide dismutase was isolated from Fasciola gigantica that on nucleotide sequencing showed a close homology (98.9%) with Cu/Zn-superoxide dismutase (SOD) of the temperate liver fluke, F. hepatica. Expression of the gene was found in all the three developmental stages of the parasite viz. adult, newly excysted juvenile and metacercaria at transcriptional level by reverse transcription-polymerase chain reaction (RT-PCR) and at the protein level by Western blotting. F. gigantica Cu/Zn-SOD cDNA was cloned and expressed in Escherichia coli. Enzyme activity of the recombinant protein was determined by nitroblue tetrazolium (NBT)-polyacrylamide gel electrophoresis (PAGE) and this activity was inactivated by hydrogen peroxide but not by sodium azide, indicating that the recombinant protein is Cu/Zn-SOD. The enzyme activity was relatively stable at a broad pH range of pH 4.0-10.0. Native Cu/Zn-superoxide dismutase protein was detected in the somatic extract and excretory-secretory products of the adult F. gigantica by Western blotting. NBT-PAGE showed a single Cu/Zn-SOD present in the somatic extract while three SODs are released ex vivo by the adult parasite. The recombinant superoxide dismutase did not react with the serum from buffaloes infected with F. gigantica. The role of this enzyme in defense by the parasite against the host reactive oxygen species is discussed.


Asunto(s)
ADN Complementario/aislamiento & purificación , Fasciola/enzimología , Regulación Enzimológica de la Expresión Génica , Superóxido Dismutasa/aislamiento & purificación , Mataderos , Secuencia de Aminoácidos , Animales , Secuencia de Bases , Western Blotting , Búfalos/parasitología , ADN Complementario/química , ADN de Helmintos/química , ADN de Helmintos/aislamiento & purificación , Electroforesis en Gel de Poliacrilamida , Fasciola/genética , Fasciola/crecimiento & desarrollo , Fasciola hepatica/enzimología , Fasciola hepatica/genética , Fascioliasis/parasitología , Fascioliasis/veterinaria , Concentración de Iones de Hidrógeno , Indicadores y Reactivos , Estadios del Ciclo de Vida/genética , Nitroazul de Tetrazolio , ARN de Helminto/genética , ARN de Helminto/aislamiento & purificación , Conejos , Proteínas Recombinantes/química , Análisis de Secuencia de ADN , Superóxido Dismutasa/química , Superóxido Dismutasa/genética
19.
Pak J Biol Sci ; 17(1): 1-8, 2014 Jan 01.
Artículo en Inglés | MEDLINE | ID: mdl-24783772

RESUMEN

Bioremediation play key role in the treatment of petroleum hydrocarbon contaminated environment. Exposure of petroleum hydrocarbon into the environment occurs either due to human activities or accidentally and cause environmental pollution. Petroleum hydrocarbon cause many toxic compounds which are potent immunotoxicants and carcinogenic to human being. Remedial methods for the treatment of petroleum contaminated environment include various physiochemical and biological methods. Due to the negative consequences caused by the physiochemical methods, the bioremediation technology is widely adapted and considered as one of the best technology for the treatment of petroleum contaminated environment. Bioremediation utilizes the natural ability of microorganism to degrade the hazardous compound into simpler and non hazardous form. This paper provides a review on the role of bioremediation in the treatment of petroleum contaminated environment, discuss various hazardous effects of petroleum hydrocarbon, various factors influencing biodegradation, role of various enzymes in biodegradation and genetic engineering in bioremediation.


Asunto(s)
Ambiente , Contaminantes Ambientales/aislamiento & purificación , Contaminantes Ambientales/metabolismo , Hidrocarburos/aislamiento & purificación , Hidrocarburos/metabolismo , Petróleo , Biodegradación Ambiental , Biotecnología
20.
J Biophotonics ; 5(2): 168-84, 2012 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-22174176

RESUMEN

The present study focuses on the evaluation of the effect of He-Ne laser on tissue regeneration by monitoring collagen synthesis in wound granulation tissues in Swiss albino mice using analysis of laser induced fluorescence (LIF) and light microscopy techniques. The spectral analyses of the wound granulation tissues have indicated a dose dependent increase in collagen levels during the post-wounding days. The histological examinations on the other hand have also shown a significant increase in collagen deposition along with the reduced edema, leukocytes, increased granulation tissue, and fibroblast number in the optimal laser dose treated group compared to the non-illuminated controls.


Asunto(s)
Colágeno/química , Tejido de Granulación/patología , Terapia por Luz de Baja Intensidad/métodos , Espectrofotometría/métodos , Cicatrización de Heridas/efectos de la radiación , Animales , Biopsia , Progresión de la Enfermedad , Diseño de Equipo , Femenino , Inflamación , Rayos Láser , Masculino , Ratones , Microscopía Fluorescente/métodos , Óptica y Fotónica/métodos , Piel/patología
SELECCIÓN DE REFERENCIAS
DETALLE DE LA BÚSQUEDA