Molecular insights into the antioxidant and anticancer properties: A comprehensive analysis through molecular modeling, docking, and dynamics studies.

Plants are rich sources of therapeutic compounds that often lack the side effects commonly found in synthetic chemicals. Researchers have effectively synthesized pharmaceuticals from natural sources, taking inspiration from traditional medicine, in their pursuit of modern drugs. This study aims to evaluate the phenolic and flavonoid content of Solanum virginianum seeds using different solvent extracts, enzymatic assays including 2,2-diphenyl-1-picrylhydrazyl activity, reducing power, and superoxide activity. Our phytochemical screening identified active compounds, such as phenols, flavonoids, tannins, and alkaloids. The methanol extract notably possesses higher levels of total phenolic and flavonoid content in comparison to the other extracts. The results highlight the superior antioxidant activity of methanol-extracted leaves, demonstrated by their exceptional IC50 values, which surpass the established standard. In this study, molecular docking techniques were used to assess the binding affinity and to predict the binding conformation of the compounds. Quercetin 3-O beta- d-galactopyranoside displayed a binding energy of -8.35 kcal/mol with several important amino acid residues, PHE222, TRP440, ILE184, LEU192, VAL221, LEU218, SER185, and ALA188. Kaempferol 3-O-beta- l-glucopyranoside exhibited a binding energy of -8.33 kcal/mol, interacting with specific amino acid residues including ALA 441, VAL318, VAL322, MET307, ILI409, GLY442, and PHE439. The results indicate that the methanol extract has a distinct composition of biologically active constituents compared to the other extracts. Overall, seeds exhibit promise as natural antioxidants and potential agents for combating cancer. This study highlights the significance of utilizing the therapeutic capabilities of natural compounds and enhancing our comprehension of their pharmacological characteristics.

In silico elucidation for the identification of potential phytochemical against ACE-II inhibitors.

CONTEXT: The present study aims to investigate the therapeutic potential of phytocompounds derived from Annona reticulata leaves for the treatment of hypertension, utilizing computational methodologies. Gaining a comprehensive understanding of the molecular interactions between neophytadiene and γ-sitosterol holds significant importance in the advancement of innovative therapeutic approaches. This study aims to examine the inhibitory effects of neophytadiene and γ-sitosterol using molecular docking and dynamics simulations. Additionally, we will evaluate their stability and predict their drug-like properties as well as their ADME/toxicity profiles. Neophytadiene and γ-sitosterol have a substantial binding affinity with 1O8A, as shown by the docking study. The stability of the complexes was confirmed through molecular dynamics simulations, while distinct clusters were identified using PCA. These findings suggest the presence of potential stabilizers. The drug-likeness and ADME/toxicity predictions revealed positive characteristics, such as efficient absorption rates, limited distribution volume and non-hazardous profiles. The neophytadiene and γ-sitosterol exhibit potential as hypertension medication options. Computational investigations reveal that these compounds exhibit high affinity for binding, stability and favourable pharmacokinetic properties. The results of this study lay the groundwork for additional experimental verification and highlight the promising prospects of utilizing natural compounds in the field of pharmaceutical research. METHODS: Target proteins (1O8A) were used to perform molecular docking with representative molecules. Stability, conformational changes and binding energies were assessed through molecular dynamics simulations lasting 100 ns. Principal component analysis (PCA) was utilized to analyze molecular dynamics (MD) simulation data, to identify potential compounds that could stabilize the main protease. The safety and pharmacokinetic profiles of the compounds were evaluated through drug-likeness and ADME/toxicity predictions.

Investigating the ecological implications of nanomaterials: Unveiling plants' notable responses to nano-pollution.

The rapid advancement of nanotechnology has led to unprecedented innovations; however, it is crucial to analyze its environmental impacts carefully. This review thoroughly examines the complex relationship between plants and nanomaterials, highlighting their significant impact on ecological sustainability and ecosystem well-being. This study investigated the response of plants to nano-pollution stress, revealing the complex regulation of defense-related genes and proteins, and highlighting the sophisticated defense mechanisms in nature. Phytohormones play a crucial role in the complex molecular communication network that regulates plant responses to exposure to nanomaterials. The interaction between plants and nano-pollution influences plants' complex defense strategies. This reveals the interconnectedness of systems of nature. Nevertheless, these findings have implications beyond the plant domain. The incorporation of hyperaccumulator plants into pollution mitigation strategies has the potential to create more environmentally sustainable urban landscapes and improve overall environmental resilience. By utilizing these exceptional plants, we can create a future in which cities serve as centers of both innovation and ecological balance. Further investigation is necessary to explore the long-term presence of nanoparticles in the environment, their ability to induce genetic changes in plants over multiple generations, and their overall impact on ecosystems. In conclusion, this review summarizes significant scientific discoveries with broad implications beyond the confines of laboratories. This highlights the importance of understanding the interactions between plants and nanomaterials within the wider scope of environmental health. By considering these insights, we initiated a path towards the responsible utilization of nanomaterials, environmentally friendly management of pollution, and interdisciplinary exploration. We have the responsibility to balance scientific advancement and environmental preservation to create a sustainable future that combines nature's wisdom with human innovation.

Computational approaches for modeling and structural design of biological systems: A comprehensive review.

The convergence of biology and computational science has ushered in a revolutionary era, revolutionizing our understanding of biological systems and providing novel solutions to global problems. The field of genetic engineering has facilitated the manipulation of genetic codes, thus providing opportunities for the advancement of innovative disease therapies and environmental enhancements. The emergence of bio-molecular simulation represents a significant advancement in this particular field, as it offers the ability to gain microscopic insights into molecular-level biological processes over extended periods. Biomolecular simulation plays a crucial role in advancing our comprehension of organismal mechanisms by establishing connections between molecular structures, interactions, and biological functions. The field of computational biology has demonstrated its significance in deciphering intricate biological enigmas through the utilization of mathematical models and algorithms. The process of decoding the human genome has resulted in the advancement of therapies for a wide range of genetic disorders, while the simulation of biological systems contributes to the identification of novel pharmaceutical compounds. The potential of biomolecular simulation and computational biology is vast and limitless. As the exploration of the underlying principles that govern living organisms progresses, the potential impact of this understanding on cancer treatment, environmental restoration, and other domains is anticipated to be transformative. This review examines the notable advancements achieved in the field of computational biology, emphasizing its potential to revolutionize the comprehension and enhancement of biological systems.

In-vitro antibacterial, antioxidant and anti-inflammatory and In-silico ADMET, molecular docking study on Hardwickia binata phytocompunds with potential inhibitor of skin cancer protein.

The new sources of antimicrobial and antioxidant agents for methanol extracts of Hardwickia binata Roxb were evaluated systematically. The present investigation is antibacterial, antioxidant, ADMET and molecular docking studies. Our results show the good polyphenol content (total phenol, total flavonoid) and antioxidant capacity of methanol extracts. The free radical scavenging activities of the methanol extracts also were highest, with the antioxidant activity becoming significantly greater. Furthermore, in-vitro antibacterial experiments against phytopathogens, Enterococcus faecalis have a high zone of inhibition (14 ± 0.54) compared with other pathogens. The functional groups of methanol extract were identified using FTIR. The active molecules from GCMS involved in ADMET and docking study for skin cancer proteins (1P7K and 5OTE) among the phytocompounds, Hexadecanoic acid, methyl ester (- 6.2; - 6.6 kcal/mol) and 5-Phenyl-2,4-pyrimidinediamine, 2TMS derivative (- 7.50; - 8.11 kcal/mol) is the best compound for the human skin cancer possessed higher binding energy. Our results indicate that the plants can provide sources of natural compounds used for moderate good anticancer drug.

Multitargeted pharmacokinetics, molecular docking and network pharmacology-based identification of effective phytocompounds from Sauropus androgynus (L.) Merr for inflammation and cancer treatment.

According to worldwide health data, cancer, and inflammatory illnesses are on the rise and are among the most common causes of death. Across the world, these types of health problems are now considered top priorities for government health organizations. Hence, this study aimed to investigate medicinal plants' potential for treating cancer and inflammatory disorders. This network pharmacology analysis aims to learn more about the potential targets and mechanisms of action for the bioactive ingredients in Sauropus androgynus (L.) Merr L. The compound-target network and protein-protein interaction analysis were built using the STRING database. Using Network Analyst, Gene Ontology, and Kyoto Encyclopaedia of Genes and Genomes, pathway enrichment was performed on the hub genes. 1-hexadecanol was shown to inhibit drug-metabolizing enzymes in a pharmacokinetic investigation. Those samples of 1-hexadecanol were found to be 1-hexadecanol (BBB 0.783), GI High, Pgp Substrate Yes, CYP2C19 Inhibitor Yes, CYP2D6 Yes, and HI -89.803. The intermolecular binding energies for 1-hexadecanol (4-DRI, -8.2 kcal/mol) are evaluated. These results from a study on S. androgynus used molecular docking and network pharmacology to gain insight into the prime target genes and potential mechanisms identified for AKT1, mTOR, AR, PPID, FKBP5, and NR3C1. The PI3K-Akt signalling pathway has become an important regulatory node in various pathological processes requiring coordinated actions. Stability and favourable conformations have been resolved by considering nonbonding interactions such as electrostatic and hydrogen bonds in MD simulations of the perfect molecules using the Desmond package. Thus, using an appropriate platform of network pharmacology, molecular docking, and in vitro experiments, this study provides for the first time a clearer knowledge of the anti-cancer and anti-inflammatory molecular bioactivities of S. androgynus. Further in vitro and in vivo confirmations are strongly needed to determine the efficacy and therapeutic effects of 1-hexadecanol in the biological process.Communicated by Ramaswamy H. Sarma.

Bio surfactants from lactic acid bacteria: an in-depth analysis of therapeutic properties and food formulation.

Healthy humans and animals commonly harbor lactic acid bacteria (LAB) on their mucosal surfaces, which are often associated with food fermentation. These microorganisms can produce amphiphilic compounds, known as microbial surface-active agents, that exhibit remarkable emulsifying activity. However, the exact functions of these microbial surfactants within the producer cells remain unclear. Consequently, there is a growing urgency to develop biosurfactant production from nonpathogenic microbes, particularly those derived from LAB. This approach aims to harness the benefits of biosurfactants while ensuring their safety and applicability. This review encompasses a comprehensive analysis of native and genetically modified LAB biosurfactants, shedding light on microbial interactions, cell signaling, pathogenicity, and biofilm development. It aims to provide valuable insights into the applications of these active substances in therapeutic use and food formulation as well as their potential biological and other benefits. By synthesizing the latest knowledge and advancements, this review contributes to the understanding and utilization of LAB biosurfactants in the food and nutritional areas.

Preparation and characterization of biogenic silver nanoparticles using Strobilanthes cordifolia (Vahl) J.R.I. Wood leaves and its biological applications.

In the present study, aqueous leaf extract of Strobilanthes cordifolia J.R.I.Wood was combined with silver nitrate to synthesis silver nanoparticles (AgNPs). The AgNPs were characterized using visible spectroscopy (UV), X-ray diffraction (XRD), Fourier transform infrared spectrophotometer (FTIR), scanning electron microscope (SEM), energy dispersive X-ray (EDaX), particle size analysis, and transmission electron microscope (TEM). The UV spectrum absorption peak occurred at 438 nm. The FTIR analysis of the AgNPs indicated the presence of functional groups such as aldehyde, alkenes, and carboxylic acids. The crystalline structure of AgNPs was confirmed by XRD. The AgNPs have a spherical shape according to SEM. The AgNPs components composition was confirmed by EDaX. The particle size distribution of AgNPs is monodispersion in the range at 42.54 nm. TEM demonstrated the AgNPs size to be between 11.35 and 34.90 nm. The AgNPs exhibited good antibacterial property against Escherichia coli and Staphylococcus aureus. The antioxidant activity of the AgNPs was represented by increased DPPH, ABTS, and H2 O2 activities.The antidiabetic activity of the AgNPs was indicated by the inhibition of α-amylase and α-glycosidase and anti-inflammatory highest albumin denaturation and HRBC membrane stabilization properties. Further, the AgNPs also significantly inhibited the MCF-7 cell lines. These results clearly suggest that the synthesized AgNPs using S. cordifolia leaves could have several potential biomedical applications.

Emerging Trends of Nanotechnology and Genetic Engineering in Cyanobacteria to Optimize Production for Future Applications.

Nanotechnology has the potential to revolutionize various fields of research and development. Multiple nanoparticles employed in a nanotechnology process are the magic elixir that provides unique features that are not present in the component's natural form. In the framework of contemporary research, it is inappropriate to synthesize microparticles employing procedures that include noxious elements. For this reason, scientists are investigating safer ways to produce genetically improved Cyanobacteria, which has many novel features and acts as a potential candidate for nanoparticle synthesis. In recent decades, cyanobacteria have garnered significant interest due to their prospective nanotechnological uses. This review will outline the applications of genetically engineered cyanobacteria in the field of nanotechnology and discuss its challenges and future potential. The evolution of cyanobacterial strains by genetic engineering is subsequently outlined. Furthermore, the recombination approaches that may be used to increase the industrial potential of cyanobacteria are discussed. This review provides an overview of the research undertaken to increase the commercial avenues of cyanobacteria and attempts to explain prospective topics for future research.

Plant-Based Natural Bioactive Compounds 2,4-Ditert-Butylphenolas: A Potential Candidates Against SARS-Cov-2019.

The novel coronavirus 2019 is spreading around the world and causing serious concern. However, there is limited information about novel coronavirus that hinders the design of effective drug. Bioactive compounds are rich source of chemo preventive ingredients. In our present research focuses on identifying and recognizing bioactive chemicals in Lantana camara, by evaluating their potential toward new coronaviruses and confirming the findings using molecular docking, ADMET, network analysis and dynamics investigations.. The spike protein receptor binding domain were docked with 25 identified compounds and 2,4-Ditertbutyl-phenol (-6.3kcal/mol) shows highest docking score, its interactions enhances the increase in binding and helps to identify the biological activity. The ADME/toxicity result shows that all the tested compounds can serve as inhibitors of the enzymes CYP1A2 and CYP2D6. In addition, Molecular dynamics simulations studies with reference inhibitors were carried out to test the stability. This study identifies the possible active molecules against the receptor binding domain of spike protein, which can be further exploited for the treatment of novel coronavirus 2019. The results of the toxicity risk for phytocompounds and their active derivatives showed a moderate to good drug score.

Plant microbe based remediation approaches in dye removal: A review.

Increased industrialization demand using synthetic dyes in the newspaper, cosmetics, textiles, food, and leather industries. As a consequence, harmful chemicals from dye industries are released into water reservoirs with numerous structural components of synthetic dyes, which are hazardous to the ecosystem, plants and humans. The discharge of synthetic dye into various aquatic environments has a detrimental effect on the balance and integrity of ecological systems. Moreover, numerous inorganic dyes exhibit tolerance to degradation and repair by natural and conventional processes. So, the present condition requires the development of efficient and effective waste management systems that do not exacerbate environmental stress or endanger other living forms. Numerous biological systems, including microbes and plants, have been studied for their ability to metabolize dyestuffs. To minimize environmental impact, bioremediation uses endophytic bacteria, which are plant beneficial bacteria that dwell within plants and may improve plant development in both normal and stressful environments. Moreover, Phytoremediation is suitable for treating dye contaminants produced from a wide range of sources. This review article proves a comprehensive evaluation of the most frequently utilized plant and microbes as dye removal technologies from dye-containing industrial effluents. Furthermore, this study examines current existing technologies and proposes a more efficient, cost-effective method for dye removal and decolorization on a big scale. This study also aims to focus on advanced degradation techniques combined with biological approaches, well regarded as extremely effective treatments for recalcitrant wastewater, with the greatest industrial potential.

In Vitro and In Silico Toxicological Properties of Natural Antioxidant Therapeutic Agent Azimatetracantha. LAM.

Plant-derived antioxidants are a large group of natural products with the capacity to reduce radical-scavenging. Due to their potent therapeutic and preventive actions, these compounds receive a lot of attention from scientists, particularly pharmacologists. The pharmacological activities of the Azima tetracantha Lam. (AT) plant, belonging to the Salvadoraceae family, reported here justifies its traditional use in treating several diseases or disorders. This study aims to look at the propensity of certain plant compounds found in natural AT plant extracts that might play a critical role as a secondary metabolite in cervical cancer treatment. There is a shortage of information on the plant's phytochemical and biological characteristics. Methanol (MeOH) solvent extracts of the dried AT plant were screened phytochemically. Its aqueous extract was tested for antioxidant, antiseptic, anti-inflammatory, and anticancerous properties. Absorption Distribution Metabolism and Excretion (ADME/T), Docking, and HPLC were also performed. In clinical treatment, the plant shown no adverse effects. The antioxidant activity was evaluated and showed the highest concentration at 150 µg/mL (63.50%). MeOH leaf extract of AT exhibited the highest and best inhibitory activity against Staphylococcus aureus (15.3 mm/1000) and displayed a high antiseptic potential. At a 200 µg/mL concentration, MeOH leaves-extract inhibited red blood cells (RBC) hemolysis by 66.56 ± 0.40, compared with 62.33 ± 0.40 from the standard. Albumin's ability to suppress protein denaturation ranged from 16.75 ± 0.65 to 62.35 ± 0.20 inhibitions in this test, providing even more support for its favorable anti-inflammatory properties. The ADME/T studies were considered for a potential cancer drug molecule, and one of our compounds from MeOH extract fills the ADME and toxicity parameters. The forms of compound 4 showed a strong hydrogen-bonding interaction with the vital amino acids (ASN923, THR410, LEU840TRY927, PHE921, and GLY922). A total of 90% of cell inhibition was observed when HeLa cell lines were treated with 300 µg/mL of compound 4 (7-acetyl-3a1-methyl- 4,14-dioxo-1,2,3a,3a1,4,5,5a,6,8a,9b,10,11,11a-tetradecahydro-2,5a epoxy5,6a (methanooxymethano)phenaleno[1',9':5,6,7]indeno[1,7a-b]oxiren-2-yl acetate). The polyphenol compounds demonstrated significant advances in anticancer drug properties, and it could lead to activation of cancer cell apoptosis.

Chemical characterization of billy goat weed extracts Ageratum conyzoides (Asteraceae) and their mosquitocidal activity against three blood-sucking pests and their non-toxicity against aquatic predators.

The petroleum ether crude extracts of A. conyzoides (Pe-Ac) were used to treat three medically intimidating pests of Aedes aegypti, Anopheles stephensi, and Culex quinquefasciatus, to evaluate their non-target screening against the mosquito predator. The chemical scanning of Pe-Ac through GC-MS analysis revealed a total of nine compounds and the maximum peak area was observed in 1,5-Heptadien-3-yne (22.14%). At the maximum dosage of Pe-Ac (200 ppm), significant larvicidal activity was shown against the fourth instars of Ae. aegypti (96%), An. stephensi (93%), and Cx. quinquefasciatus (92%) respectively. The percentages of oviposition deterrence index (ODI) of all three mosquito vectors are maximum at the highest sub-lethal dosage of Pe-Ac (75 ppm) and minimum at the control dosage. The sub-lethal dosage blocked the activity of carboxylesterase activity and upregulated the detoxifying enzyme activity in a dose-dependent way. The adulticidal activity of Pe-Ac showed that the maximum adult mortality rate (100%) was recorded at the prominent dosage of Pe-Ac 600 ppm against the vectors of all three mosquitos at the maximum adulticidal time of 30 min. Histopathological investigation of fourth instar larvae of all three mosquitos treated with a sub-lethal dosage of Pe-Ac showed that the midgut cells (epithelium, lumen, and peritrophic matrix) are ruptured completely whereas they appear to be normal in control larvae. The non-toxicity evaluation of Pe-Ac compared with the chemical toxin Temephos in aquatic predator Toxorhynchites splendens revealed that the plant extracts are harmless even at the prominent dosage (1000 ppm) as compared to Temephos (1 and 2 ppm) and displayed a higher mortality rate against the mosquito predators. Thus the safety index recommends that the Pe-Ac is more explicit to targets and a suitable auxiliary to chemical pesticides.

Pharmacore maping based on docking, ADME/toxicity, virtual screening on 3,5-dimethyl-1,3,4-hexanetriol and dodecanoic acid derivates for anticancer inhibitors.

Plants produced natural generating products play a significant role in drug discovery of new bioactive compounds and these are used for advancement of innovative curative drugs for specific target health diseases. In this study Docking and ADME/T virtual screening method are apply for in drug discovery and can be divided into ligand- and target structure-based. The aim of this study was to analyze the Decalepis hamiltonii isolated compounds by using the evaluation of molecular docking and virtual screening of anticancer drugs. MOE docking ADME/Toxicity and virtual screening approaches. A docking energy -12.97 kcal/mol; -9.93- kcal/mol on cancer responsible protein was targeted. Further, the compounds were filtered through the rule of five, ADME/Toxicity risk and synthetic accessibility. The active compound were then docked to recognize the possible target binding pocket to obtain a set of a ligand poses and to prioritize the predicted active compounds. The scrutinize compounds, as well as their metabolites were evaluated for different pharmacokinetics parameter such as ADME/Toxicity. Therefore, the result shows that a large number of compounds were found to be ADME/toxicity positive to be a positive drug molecule against cancer, selected compounds under study satisfies parameters for ADME and Toxicity properties. The present study demonstrate to identifying the novel structures which are having similar structural feature with like activity with respect to the compounds 3,5-Dimethyl-1,3,4-Hexanetriol and Dodecanoic acid that are shown best binding energy with the receptors 4igk and 4b3z respectively. This study may provide significant clues for discovery novel drug inhibitors for cancer properties.