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1.
J Postgrad Med ; 69(1): 53-55, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-36453385

RESUMO

Sudden bilateral visual loss because of bilateral lateral geniculate body (LGB) necrosis is a very rare entity. The mechanisms causing these isolated lesions have still not been fully understood. We report a case of sudden loss of vision in a 22-year-old female following an attack of acute pancreatitis, just after starting the paleo diet. Neuroimaging revealed bilateral LGB necrosis. Multidisciplinary approach was sought and she was subsequently managed successfully. On follow-up, her visual acuity showed improvement, and neuroimaging revealed resolution of hyperintensities in bilateral LGB with residual blooming suggestive of old hemorrhagic gliosis. The possible reasons for isolated lesions of the LGB are hemorrhagic infarction and osmotic demyelination. In the present case, we postulate a vascular pathology, possibly hypo-perfusion because of shock following acute pancreatitis.


Assuntos
Corpos Geniculados , Pancreatite , Humanos , Feminino , Adulto Jovem , Adulto , Doença Aguda , Corpos Geniculados/irrigação sanguínea , Corpos Geniculados/patologia , Pancreatite/complicações , Pancreatite/diagnóstico por imagem , Transtornos da Visão/etiologia , Transtornos da Visão/patologia , Cegueira , Necrose/patologia
2.
Chem Biodivers ; 20(12): e202301241, 2023 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-37983725

RESUMO

Chelidonic acid is a phytoconstituent found in rhizomes of the perennial plant celandine. The current study aims to evaluate the acute and repeated dose oral toxicity study of chelidonic acid as per the OECD guidelines 425 and 407. The pharmacokinetic and toxicity profile of chelidonic acid was predicted using online servers and tools. A single dose of chelidonic acid (2000 mg/kg) was administered to female Wistar rats in an acute toxicity study, and the animals were monitored for 14 days. We studied the toxicity profile of chelidonic acid at 10, 20, and 40 mg/kg doses in Wistar rats for repeated dose toxicity (28 days). Clinical biochemistry, haematological, and urine parameters were estimated. A gross necropsy and histopathology were performed. A single oral dose of chelidonic acid (2000 mg/kg) showed no signs of toxicity or mortality. The Administration of chelidonic acid showed no significant alterations in haematological, biochemical, and urine parameters. The histopathology showed normal structure and architecture in all the vital organs. A gross necropsy of vital organs showed no signs of toxicity. The chelidonic acid was found to be safe at all selected dose levels in the acute and repeated dose toxicity study in rats.


Assuntos
Extratos Vegetais , Piranos , Ratos , Animais , Ratos Wistar , Piranos/farmacologia , Administração Oral
3.
Russ J Bioorg Chem ; 49(2): 157-166, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-36852389

RESUMO

Drug repurposing is using an existing drug for a new treatment that was not indicated before. It has received immense attention during the COVID-19 pandemic emergency. Drug repurposing has become the need of time to fasten the drug discovery process and find quicker solutions to the over-exerted healthcare scenario and drug needs. Drug repurposing involves identifying the drug, evaluating its efficiency using preclinical models, and proceeding to phase II clinical trials. Identification of the drug candidate can be made through computational and experimental approaches. This approach usually utilizes public databases for drugs. Data from primary and translational research, clinical trials, anecdotal reports regarding off-label uses, and other published human data information available are included. Using artificial intelligence algorithms and other bioinformatics tools, investigators systematically try to identify the interaction between drugs and protein targets. It can be combined with genetic data, clinical analysis, structure (molecular docking), pathways, signatures, targets, phenotypes, binding assays, and artificial intelligence to get an optimum outcome in repurposing. This article describes the strategies involved in drug repurposing and enlists a series of repurposed drugs and their indications.

4.
Drug Chem Toxicol ; 45(3): 1408-1416, 2022 May.
Artigo em Inglês | MEDLINE | ID: mdl-33059469

RESUMO

Daidzein is a naturally occurring compound belonging to the class isoflavones and found in soya beans and other legumes. Acute oral toxicity was performed as per OECD guideline (TG 423) with slight modifications. A repeated dose toxicity study was carried out as per OECD guideline (TG 407). In-silico toxicity such as AMES toxicity, carcinogenicity, mutagenicity, immunotoxicity, hepatotoxicity, skin irritation, reproductive effect, rat and mouse toxicity, LD50, hERG I, II inhibitor and minnow toxicity were predicted using online servers and tools. In an acute oral toxicity study, daidzein did not show any mortality in experimental animals. The No Observed Adverse Effect Level (NOAEL) of daidzein was found to be above 5000 mg/kg. 28 days treatment of diadzein at all doses did not show changes in hematology parameters, clinical biochemistry and kidney function parameters. Gross necropsy or histopathology of important organs showed no signs of toxicity. In-silico predicted parameters also demonstrated risks ranging from low to a nontoxic level. Thus, daidzein was found to be safe in acute and repeated oral dose toxicity studies at all selected doses. In-silico study also indicated that daidzein is safe.


Assuntos
Isoflavonas , Animais , Isoflavonas/toxicidade , Camundongos , Nível de Efeito Adverso não Observado , Ratos , Reprodução , Glycine max/toxicidade
5.
Cryo Letters ; 43(5): 283-288, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-36626133

RESUMO

BACKGROUND: Kadaknath is an important indigenous chicken with black pigmentation and cryopreserved semen reputably had low fertility. OBJECTIVE: The aim of this study was to evaluate the effects of betaine and raffinose in semen extenders on post thaw semen parameters and fertility. MATERIALS AND METHODS: Semen was cryopreserved in 4% dimethyl sulfoxide (DMSO) with betaine supplemented at 0.1, 0.2 and 0.4 M or raffinose supplemented at 1, 5 and 10 mM. Post thaw semen parameters and fertility were evaluated. RESULTS: Betaine at higher concentrations significantly (p < 0.05) inhibited the post thaw sperm motility, live sperm and MTT dye reduction and a declining trend in the fertility with increasing betaine. Inclusion of raffinose had no effect on the post thaw in vitro semen parameters, however, the fertility was significantly (p < 0.05) higher in the 10 mM raffinose supplemented group. CONCLUSION: Betaine has negative effect on post thaw semen parameters and raffinose at 10 mM concentration improves the fertility from cryopreserved semen. doi.org/10.54680/fr22510110212.


Assuntos
Criopreservação , Preservação do Sêmen , Animais , Masculino , Sêmen , Betaína/farmacologia , Galinhas , Rafinose/farmacologia , Motilidade dos Espermatozoides , Crioprotetores/farmacologia , Preservação do Sêmen/veterinária , Fertilidade , Espermatozoides
6.
Br Poult Sci ; 63(3): 324-331, 2022 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-34859728

RESUMO

1. The following trial investigated the antigout activity and probable mechanism of Piper betle L. herb in gout-induced broiler chickens. The antioxidant and production performance modulating activity of P. betle L. was compared against the standard antigout drug Allopurinol.2. One hundred and sixty, one-day-old female chicks were randomly divided into five treatment groups (control, gout challenged, Allopurinol, P. betle 20 g/kg and P. betle 25 g/kg of feed) with eight birds per group (four replicates) and fed over six weeks. Gout was induced using sodium bicarbonate in water (20 g/l). The clinical signs of gout and production performance were recorded and gross and histopathology was conducted on dead birds. Serum uric acid and creatinine were estimated (on d 10, 14, 17, 19, 21 and 42) and antioxidant and xanthine oxidase enzyme activities were measured from blood samples.3. Uric acid progressively reduced after treatment with P. betle 20 g/kg from d 17 (19.4 ± 0.62 mg/dl) to d 21 (9.81 ± 0.3 mg/dl) and xanthine oxidase activity was likewise suppressed (7.80 ± 0.04 U/mg protein), in a similar manner to Allopurinol (7.75 ± 0.05 U/mg protein), which authenticated the mechanism of antigout activity. Better feed conversion ratios (1.83 ± 0.001) and the restoration of the antioxidants superoxide dismutase, catalase and glutathione to normal levels were observed from birds fed P. betle 20 g/kg than with Allopurinol.4. The data showed that P. betle can be an effective treatment for gout in broiler chicken, as an alternative to Allopurinol.


Assuntos
Gota , Piper betle , Alopurinol/farmacologia , Alopurinol/uso terapêutico , Ração Animal/análise , Animais , Antioxidantes/farmacologia , Galinhas , Feminino , Gota/tratamento farmacológico , Gota/veterinária , Extratos Vegetais/farmacologia , Extratos Vegetais/uso terapêutico , Ácido Úrico , Xantina Oxidase
7.
Chem Biodivers ; 17(10): e2000422, 2020 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-32955165

RESUMO

Paeonol is a phenolic compound reported for its various pharmacological activities such as antioxidant, anti-inflammatory and antidiabetic activity. There are no systematic scientific reports on the in vivo toxicity of paeonol. So, the present work was designed to study in silico and in vivo toxicity of paeonol. In silico toxicity predictions were carried out using pkCSM, ProTox-II, pre-ADMET server and OSIRIS property explorer. Acute oral toxicity study of paeonol was carried out in female Sprague Dawley rats at a single dose of 300 mg/kg, 2000 mg/kg and 5000 mg/kg. Animals were observed for toxicity signs and mortality for 14 days. Repeated dose oral toxicity study of paeonol was carried out in female and male Sprague Dawley rats at a dose of 50, 100 and 200 mg/kg body weight for 28 days. At the end of the study, hematological, biochemical and urine parameters were assessed. Histopathology of vital organs was also carried out. In silico toxicity study predicted that paeonol is non-toxic. The maximally tolerated dose of paeonol was found to be 5000 mg/kg in acute toxicity study in female rats. Paeonol was found to be safe at a dose of 50, 100 and 200 mg/kg in repeated dose toxicity study in male and female rats.


Assuntos
Acetofenonas/toxicidade , Comportamento Animal/efeitos dos fármacos , Acetofenonas/administração & dosagem , Acetofenonas/química , Administração Oral , Animais , Feminino , Masculino , Dose Máxima Tolerável , Estrutura Molecular , Ratos , Ratos Sprague-Dawley
8.
Angew Chem Int Ed Engl ; 59(6): 2241-2245, 2020 Feb 03.
Artigo em Inglês | MEDLINE | ID: mdl-31793166

RESUMO

Owing to a wide range of industrial applications and fundamental importance, delafossite compounds have gathered tremendous interest in research community. In this study, the formation of hexagonal nanoplates of AgInO2 mainly dominated by (00l) facets with no metallic Ag impurity, reported using a facile hydrothermal route at 180 °C using KOH as mineralizer by adopting a factorial design approach. Rietveld analysis of the powder XRD pattern and SAED confirms the rhombohedral system of AgInO2 . FE-SEM image shows a uniform hexagonal plate-like morphology with an average width of about 300 nm and thickness of 70 nm. XPS and EDX analysis confirm potassium ion free AgInO2 . A specific surface area of about 48.5 m2 g-1 is arrived from N2 adsorption studies. Temperature-dependent AC impedance measurements revealed an activation energy of 0.24 eV/f.u. Further, TG-DTA studies found that the compound is stable in air up to 595 °C.

9.
Eur J Clin Microbiol Infect Dis ; 34(7): 1337-46, 2015 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-25761741

RESUMO

Obesity and overweight are health problems of multifactorial etiology, which may include changes in the microbiome. In Mexico, more than 30 % of the child population between 5 and 11 years of age suffer from being overweight or are obese, which makes it a public health issue in progress. The purpose of this work was to measure the short-chain fatty acid concentration by high-performance liquid chromatography (HPLC), and to characterize the bacterial diversity by ion torrent semiconductor sequencing, of 16S rDNA libraries prepared from stools collected from a sample of well-characterized Mexican children for normal weight, overweight, and obese conditions by anthropometric and biochemical criteria. We found that triglyceride levels are increased in overweight and obese children, who presented altered propionic and butyric acid concentrations in feces. In addition, although the colon microbiota did not show a clear bacterial dysbiosis among the three conditions, the abundance of some particular bacteria was changed with respect to normal controls. We conclude from our results that the imbalance in the abundance of at least nine different bacteria as well as altered short-chain fatty acid concentration in feces is associated to the overweight and obese conditions of Mexican children.


Assuntos
Bactérias/metabolismo , Biodiversidade , Ácidos Graxos/biossíntese , Microbiota , Obesidade/etiologia , Sobrepeso/etiologia , Bactérias/classificação , Bactérias/genética , Estudos de Casos e Controles , Criança , Fezes/química , Fezes/microbiologia , Feminino , Humanos , Metabolismo dos Lipídeos , Masculino , México , Obesidade/metabolismo , Sobrepeso/metabolismo , Fenótipo
10.
Curr Comput Aided Drug Des ; 19(1): 51-67, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-36424783

RESUMO

BACKGROUND: To date, very few small drug molecules are used for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that has been discovered since the epidemic commenced in November 2019. SARS-CoV-2 RdRp and spike protein are essential targets for drug development amidst whole variants of coronaviruses. OBJECTIVE: This study aims to discover and recognize the most effective and promising small molecules against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) and spike protein targets through molecular docking screening of 39 phytochemicals from five different Ayurveda medicinal plants. METHODS: The phytochemicals were downloaded from PubChem, and SARS-CoV-2 RdRp and spike protein were taken from the protein data bank. The molecular interactions, binding energy, and ADMET properties were analyzed. RESULTS: Molecular docking analysis identified some phytochemicals, oleanolic acid, friedelin, serratagenic acid, uncinatone, clemaphenol A, sennosides B, trilobine and isotrilobine from ayurvedic medicinal plants possessing greater affinity against SARS-CoV-2-RdRp and spike protein targets. Two molecules, namely oleanolic acid and sennosides B, with low binding energies, were the most promising. Furthermore, based on the docking score, we carried out MD simulations for the oleanolic acid and sennosides B-protein complexes. CONCLUSION: Molecular ADMET profile estimation showed that the docked phytochemicals were safe. The present study suggested that active phytochemicals from medicinal plants could inhibit RdRp and spike protein of SARS-CoV-2.


Assuntos
COVID-19 , Ácido Oleanólico , Plantas Medicinais , SARS-CoV-2 , Simulação de Acoplamento Molecular , RNA Viral , Senosídeos , Glicoproteína da Espícula de Coronavírus , Antivirais/farmacologia , Simulação de Dinâmica Molecular
11.
Chemosphere ; 313: 137515, 2023 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-36495978

RESUMO

Light-induced photocatalytic degradation of ceftiofur sodium (CFS) has been assessed in the presence of plasmonic zinc oxide nanostructures (ZnONSTs), like, ZnO nanoparticles, ZnO nanorods (ZnONRs) and ZnO nanoflowers (ZnONFs). Silver nanoparticles (Ag NPs) loaded ZnO nanostructures (Ag-ZnONSTs) are obtained through seed-assisted chemical reaction followed by chemical reduction of silver. The surface modification of ZnO nanostructures by Ag NPs effectually altered their optical properties. Further, the surface plasmonic effect of Ag NPs facilitates visible light absorption by ZnONSTs and improved the photogenerated electron and hole separation, which makes the ZnONSTs a more active photocatalyst than TiO2 (P25) nanoparticles. Especially, Ag-ZnONRs showed higher CFS oxidation rate constant (k' = 4.6 × 10-4 s-1) when compared to Ag-ZnONFs (k' = 2.8 × 10-4 s-1) and Ag-ZnONPs (k' = 2.5 × 10-4 s-1), owing to their high aspect ratio (60:1). The unidirectional transport of photogenerated charge carriers on the Ag-ZnONRs may be accountable for the observed high photocatalytic oxidation of CFS. The photocatalytic oxidation of CFS mainly proceeds through •OH radicals generated on the Ag-ZnONRs surface under light illumination. In addition, heterogeneous activation of peroxymonosulfate by Ag-ZnONRs accelerates the rate of photocatalytic mineralization of CFS. The quantification of oxidative radicals supports the proposed CFS oxidation mechanism. Stability studies of plasmonic Ag-ZnONSTs strongly suggests that it could be useful to clean large volume of pharmaceutical wastewater under direct solar light irradiation.


Assuntos
Nanopartículas Metálicas , Óxido de Zinco , Humanos , Óxido de Zinco/química , Prata/química , Iluminação , Nanopartículas Metálicas/química , Luz , Catálise
12.
J Biomol Struct Dyn ; 41(20): 10678-10689, 2023 12.
Artigo em Inglês | MEDLINE | ID: mdl-36905675

RESUMO

Monkeypox is a zoonotic viral disease that mainly affects tropical rainforest regions of central and west Africa, with sporadic exportations to other places. Since there is no cure, treating monkeypox with an antiviral drug developed for smallpox is currently acceptable. Our study mainly focused on finding new therapeutics to target monkeypox from existing compounds or medications. It is a successful method for discovering or developing medicinal compounds with novel pharmacological or therapeutic applications. In this study, homology modelling developed the Monkeypox VarTMPK (IMNR) structure. Ligand-based pharmacophore was generated using the best docking pose of standard ticovirimat. Further, molecular docking analysis showed compounds, tetrahydroxycurcumin, procyanidin, rutin, vicenin-2, kaempferol 3-(6''-malonylglucoside) were the top five binding energy compounds against VarTMPK (1MNR). Furthermore, we carried out MD simulations for 100 ns for the six compounds, including reference based on the binding energies and interactions. MD studies revealed that as ticovirimat interacted with residues Lys17, Ser18, and Arg45, all the above five compounds interacted with the same amino acids at the active site during docking and simulation studies. Among all the compounds, ZINC4649679 (Tetrahydroxycurcumin) was shown to have the highest binding energy -9.7 kcal/mol and also observed stable protein-ligand complex during MD studies. ADMET profile estimation showed that the docked phytochemicals were safe. However, further biological assessment through a wet lab is essential to measure the efficacy and safety of the compounds.Communicated by Ramaswamy H. Sarma.


Assuntos
Mpox , Humanos , Reposicionamento de Medicamentos , Ligantes , Simulação de Acoplamento Molecular , Farmacóforo , Simulação de Dinâmica Molecular
13.
Med Chem ; 19(9): 925-938, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-37069723

RESUMO

BACKGROUND: A limited number of small molecules against SARS-CoV-2 has been discovered since the epidemic commenced in November 2019. The conventional medicinal chemistry approach demands more than a decade of the year of laborious research and development and a substantial financial commitment, which is not achievable in the face of the current epidemic. OBJECTIVE: This study aims to discover and recognize the most effective and promising small molecules by interacting SARS-CoV-2 Mpro target through computational screening of 39 phytochemicals from five different Ayurvedic medicinal plants. METHODS: The phytochemicals were downloaded from Research Collaboratory for Structural Bioinformatics (RCSB) Protein Data Bank (PDB) PubChem, and the SARS-CoV-2 protein (PDB ID: 6LU7; Mpro) was taken from the PDB. The molecular interactions, binding energy, and ADMET properties were analyzed. RESULTS: The binding affinities were studied using a structure-based drug design of molecular docking, divulging 21 molecules possessing greater to equal affinity towards the target than the reference standard. Molecular docking analysis identified 13 phytochemicals, sennoside-B (-9.5 kcal/mol), isotrilobine (-9.4 kcal/mol), trilobine (-9.0 kcal/mol), serratagenic acid (-8.1 kcal/mol), fistulin (-8.0 kcal/mol), friedelin (-7.9 kcal/mol), oleanolic acid (-7.9 kcal/mol), uncinatone (-7.8 kcal/mol), 3,4-di- O-caffeoylquinic acid (-7.4 kcal/mol), clemaphenol A (-7.3 kcal/mol), pectolinarigenin (-7.2 kcal/mol), leucocyanidin (-7.2 kcal/mol), and 28-acetyl botulin (-7.2 kcal/mol) from ayurvedic medicinal plants phytochemicals possess greater affinity than the reference standard Molnupiravir (-7.0 kcal/mol) against SARS-CoV-2-Mpro. CONCLUSION: Two molecules, namely sennoside-B, and isotrilobine with low binding energies, were predicted as most promising. Furthermore, we carried out molecular dynamics simulations for the sennoside-B protein complexes based on the docking score. ADMET properties prediction confirmed that the selected docked phytochemicals were optimal. These compounds can be investigated further and utilized as a parent core molecule to create novel lead molecules for preventing COVID-19.


Assuntos
COVID-19 , SARS-CoV-2 , Humanos , Simulação de Acoplamento Molecular , Senosídeos , Química Farmacêutica , Simulação de Dinâmica Molecular , Inibidores de Proteases
14.
Artigo em Inglês | MEDLINE | ID: mdl-37861016

RESUMO

BACKGROUND: There are very few small-molecule drug candidates developed against SARS-CoV-2 that have been revealed since the epidemic began in November 2019. The typical medicinal chemistry discovery approach requires more than a decade of the year of painstaking research and development and a significant financial guarantee, which is not feasible in the challenge of the current epidemic. OBJECTIVE: This current study proposes to find and identify the most effective and promising phytomolecules against SARS-CoV-2 in six essential proteins (3CL protease, Main protease, Papain- Like protease, N-protein RNA binding domain, RNA-dependent RNA polymerase, and Spike receptor binding domain target through in silico screening of 63 phytomolecules from six different Ayurveda medicinal plants. METHODS: The phytomolecules and SARS-CoV-2 proteins were taken from public domain databases such as PubChem and RCSB Protein Data Bank. For in silico screening, the molecular interactions, binding energy, and ADMET properties were investigated. RESULTS: The structure-based molecular docking reveals some molecules' greater affinity towards the target than the co-crystal ligand. Our results show that tannic acid, cyanidin-3-rutinoside, zeaxanthin, and carbolactone are phytomolecules capable of inhibiting SARS-CoV-2 target proteins in the least energy conformations. Tannic acid had the least binding energy of -8.8 kcal/mol, which is better than the binding energy of its corresponding co-crystal ligand (-7.5 kcal/mol) against 3 CL protease. Also, it has shown the least binding energy of -9.9 kcal/mol with a more significant number of conventional hydrogen bond interactions against the RdRp target. Cyanidin-3-rutinoside showed binding energy values of -8.8 and -7.6 kcal/mol against Main protease and Papain-like protease, respectively. Zeaxanthin was the top candidate in the N protein RBD with a binding score of - 8.4 kcal/mol, which is slightly better when compared to a co-crystal ligand (-8.2 kcal/mol). In the spike, carbolactone was the suitable candidate with the binding energy of -7.2 kcal/mol and formed a conventional hydrogen bond and two hydrophobic interactions. The best binding affinity-scored phytomolecules were selected for the MD simulations studies. CONCLUSION: The present in silico screening study suggested that active phytomolecules from medicinal plants could inhibit SARS-CoV-2 targets. The elite docked compounds with drug-like properties have a harmless ADMET profile, which may help to develop promising COVID-19 inhibitors.

15.
BMC Genomics ; 13: 663, 2012 Nov 23.
Artigo em Inglês | MEDLINE | ID: mdl-23176672

RESUMO

BACKGROUND: Phyto-remedies for diabetic control are popular among patients with Type II Diabetes mellitus (DM), in addition to other diabetic control measures. A number of plant species are known to possess diabetic control properties. Costus pictus D. Don is popularly known as "Insulin Plant" in Southern India whose leaves have been reported to increase insulin pools in blood plasma. Next Generation Sequencing is employed as a powerful tool for identifying molecular signatures in the transcriptome related to physiological functions of plant tissues. We sequenced the leaf transcriptome of C. pictus using Illumina reversible dye terminator sequencing technology and used combination of bioinformatics tools for identifying transcripts related to anti-diabetic properties of C. pictus. RESULTS: A total of 55,006 transcripts were identified, of which 69.15% transcripts could be annotated. We identified transcripts related to pathways of bixin biosynthesis and geraniol and geranial biosynthesis as major transcripts from the class of isoprenoid secondary metabolites and validated the presence of putative norbixin methyltransferase, a precursor of Bixin. The transcripts encoding these terpenoids are known to be Peroxisome Proliferator-Activated Receptor (PPAR) agonists and anti-glycation agents. Sequential extraction and High Performance Liquid Chromatography (HPLC) confirmed the presence of bixin in C. pictus methanolic extracts. Another significant transcript identified in relation to anti-diabetic, anti-obesity and immuno-modulation is of Abscisic Acid biosynthetic pathway. We also report many other transcripts for the biosynthesis of antitumor, anti-oxidant and antimicrobial metabolites of C. pictus leaves. CONCLUSION: Solid molecular signatures (transcripts related to bixin, abscisic acid, and geranial and geraniol biosynthesis) for the anti-diabetic properties of C. pictus leaves and vital clues related to the other phytochemical functions like antitumor, anti-oxidant, immuno-modulatory, anti-microbial and anti-malarial properties through the secondary metabolite pathway annotations are reported. The data provided will be of immense help to researchers working in the treatment of DM using herbal therapies.


Assuntos
Costus/genética , Genes de Plantas , Hipoglicemiantes/metabolismo , Folhas de Planta/genética , Transcriptoma , Ácido Abscísico/metabolismo , Monoterpenos Acíclicos , Sequência de Bases , Carotenoides/metabolismo , Cromatografia Líquida de Alta Pressão , Biologia Computacional , Costus/metabolismo , Diabetes Mellitus Tipo 2/tratamento farmacológico , Sequenciamento de Nucleotídeos em Larga Escala , Humanos , Hipoglicemiantes/química , Hipoglicemiantes/farmacologia , Metiltransferases/metabolismo , Anotação de Sequência Molecular , Dados de Sequência Molecular , Monoterpenos/metabolismo , Fitoterapia , Extratos Vegetais/química , Folhas de Planta/metabolismo , Análise de Sequência de DNA , Terpenos/metabolismo
16.
Chemosphere ; 303(Pt 1): 135052, 2022 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-35618054

RESUMO

Semiconductor photocatalysis is thought to be a viable solution for addressing the growing problem of environmental pollution. Bismuth (Bi) metal oxides can function as a direct plasmonic photocatalyst or cocatalyst to accelerate the photogenerated charge separation and thus improve their photocatalytic activity. Hence, Bi-based photocatalysts have received a lot of attention due to their extensive environmental applications, including pollutant remediation and energy concepts. Massive efforts have been undertaken in the recent decade to find superior Bi-metal oxides (Bi2XO6, X = MO, W, or Cr) and to uncover the corresponding photocatalytic reaction mechanism for the degradation of organic contaminants in water. Herein, the unique crystalline and electronic properties and main synthesis methods, as well as the major Bi-Based direct Z-scheme photocatalysts, are timely discussed and summarized in their usage in water treatment. Besides, the impact of Bi2XO6 in energy storage devices and solar energy conversion is reviewed as an energy application. Finally, the future development and challenges of Z-scheme-based Bi2XO6 photocatalysts are briefly explored, summarized, and forecasted.


Assuntos
Bismuto , Semicondutores , Bismuto/química , Catálise , Óxidos , Luz Solar
17.
J Biomol Struct Dyn ; 40(11): 4866-4878, 2022 07.
Artigo em Inglês | MEDLINE | ID: mdl-33345726

RESUMO

Dengue virus enters the cell by receptor-mediated endocytosis followed by a viral envelope (DENVE) protein-mediated membrane fusion. A small detergent molecule n-octyl-ß-D-glucoside (ßOG) occupies the hydrophobic pocket which is located in the hinge region plays a major role in the rearrangement. It has been reported that mutations occurred in this binding pocket lead to the alterations of pH threshold for fusion. In addition to this event, the protonation of histidine residues present in the hydrophobic pocket would also impart the conformational change of the E protein evidence this pocket as a promising target. The present study identified novel cinnamic acid analogs as significant blockers of the hydrophobic pocket through molecular modeling studies against DENVE. A library of seventy-two analogs of cinnamic acid was undertaken for the discovery process of DENV inhibitors. A Molecular docking study was used to analyze the binding mechanism between these compounds and DENV followed by ADMET prediction. Binding energies were predicted by the MMGBSA study. The Molecular dynamic simulation was utilized to confirm the stability of potential compound binding. The compounds CA and SCA derivatives have been tested against HSV-1 & 2 viruses. From the computational results, the compounds CA1, CA2, SCA 60, SCA 57, SCA 37, SCA 58, and SCA 14 exhibited favorable interaction energy. The compounds have in-vitro antiviral activity; the results clearly indicate that the compounds showed the activity against both the viruses (HSV-1 & HSV-2). Our study provides valuable information on the discovery of small molecules DENVE inhibitors.Communicated by Ramaswamy H. Sarma.


Assuntos
Antivirais , Vírus da Dengue , Proteínas do Envelope Viral , Antivirais/química , Vírus da Dengue/química , Glucosídeos , Simulação de Acoplamento Molecular , Simulação de Dinâmica Molecular , Proteínas do Envelope Viral/química
18.
Comput Math Methods Med ; 2021: 6662420, 2021.
Artigo em Inglês | MEDLINE | ID: mdl-34055041

RESUMO

A computer-aided diagnosis (CAD) system that employs a super learner to diagnose the presence or absence of a disease has been developed. Each clinical dataset is preprocessed and split into training set (60%) and testing set (40%). A wrapper approach that uses three bioinspired algorithms, namely, cat swarm optimization (CSO), krill herd (KH) ,and bacterial foraging optimization (BFO) with the classification accuracy of support vector machine (SVM) as the fitness function has been used for feature selection. The selected features of each bioinspired algorithm are stored in three separate databases. The features selected by each bioinspired algorithm are used to train three back propagation neural networks (BPNN) independently using the conjugate gradient algorithm (CGA). Classifier testing is performed by using the testing set on each trained classifier, and the diagnostic results obtained are used to evaluate the performance of each classifier. The classification results obtained for each instance of the testing set of the three classifiers and the class label associated with each instance of the testing set will be the candidate instances for training and testing the super learner. The training set comprises of 80% of the instances, and the testing set comprises of 20% of the instances. Experimentation has been carried out using seven clinical datasets from the University of California Irvine (UCI) machine learning repository. The super learner has achieved a classification accuracy of 96.83% for Wisconsin diagnostic breast cancer dataset (WDBC), 86.36% for Statlog heart disease dataset (SHD), 94.74% for hepatocellular carcinoma dataset (HCC), 90.48% for hepatitis dataset (HD), 81.82% for vertebral column dataset (VCD), 84% for Cleveland heart disease dataset (CHD), and 70% for Indian liver patient dataset (ILP).


Assuntos
Algoritmos , Bases de Dados Factuais/classificação , Bases de Dados Factuais/estatística & dados numéricos , Neoplasias da Mama/classificação , Neoplasias da Mama/diagnóstico , Carcinoma Hepatocelular/classificação , Carcinoma Hepatocelular/diagnóstico , Biologia Computacional , Diagnóstico por Computador/métodos , Feminino , Cardiopatias/classificação , Cardiopatias/diagnóstico , Humanos , Neoplasias Hepáticas/classificação , Neoplasias Hepáticas/diagnóstico , Aprendizado de Máquina , Masculino , Redes Neurais de Computação , Máquina de Vetores de Suporte
19.
Sens Int ; 2: 100079, 2021.
Artigo em Inglês | MEDLINE | ID: mdl-34766049

RESUMO

Covid 2019 is spreading and emerging rapidly all over the world as a new social disaster. This virus is accountable for the continuous epidemic that causes severe respiratory problems and pneumonia related to contamination of humans, which leads to a dangerous condition of life. Due to the increasing threatening number of cases all over the world, the world health organization (WHO) declared coronavirus as a global health emergency. The pandemic disease affected nearly 80 million people positive cases were reported worldwide till now and cause the death of more than 1.7 million people. The virus has novel characteristics types of pathogens. Many clarifications are done and much more are still unknown and pending. The collaborative research will be useful during this pandemic time in order to meet the improvement of global health improvement. It will also help to know about the knowledge of this COVID-19. Recent advancements in nanotechnology proved that they can help in the production of vaccines in a brief timeframe. In this review, the requirement for quick immunization improvement and the capability and implementation of nanotechnology combat against coronavirus disease were discussed.

20.
Curr Drug Targets ; 22(12): 1357-1375, 2021.
Artigo em Inglês | MEDLINE | ID: mdl-33191883

RESUMO

BACKGROUND: Conventional medicines, along with herbal formulations of Chinese, serve as the primary source and hub of active new drugs where the initial research concentrates on the extraction and isolation of bioactive lead compound(s) to treat several diseases largely for cancer. Plant-derived natural products and their analogs reveal a significant source of several clinically useful anticancer agents. Herbs and herbal derived active compounds play an unavoidable role in the treatment, drug discovery and delivery for decades, as evidenced by numerous existing marked drugs and various cancer-related molecular targets in clinical development. OBJECTIVE: Solubility, resistance and metabolic limitations of the drug can be overcome by suitable molecular modifications. Due to enhancements in tumor targeting technology, some agents who failed in earlier clinical studies are also stimulating renewed interest. In this connection, In Vitro-In Vivo Correlation (IVIVC) plays an important role in the development of dosage forms in the field of pharmaceutical technology. CONCLUSION: IVIVC tool fastens and improves the drug development process and product quality, which is also utilized in internal control for scale-up to improve formulations and alternative production processes. Most importantly, this IVIVC tool lessens the number of human studies during new pharmaceuticals developments. In this review, we would like to grab the attention of readers to the importance and significance of IVIVC for natural products of anticancer drugs examples such as Docetaxel, Etoposide phosphate, 6-Gingerol, Capsaicin, etc.


Assuntos
Antineoplásicos Fitogênicos , Produtos Biológicos , Antineoplásicos Fitogênicos/farmacologia , Descoberta de Drogas , Humanos , Solubilidade
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