Synthesis and Molecular Docking Studies of Glucose-linked Isonicotinoyl- 1,3,4-Thiadiazolidines as Antitubercular Agents

Chavan, Snehal A.; Ulhe, Avinash G.; Berad, B. N.; Chikhale, Rupesh

doi:10.2174/1570178614666170608130326

Cited by 1 publication

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“…The molecular dynamics simulations were performed with the AMBER18 software package, and all the ligand molecules were parameterized with ANTECHAMBER (Chavan et al, 2018). The protein-ligand complexes were energy minimized, solvated, and neutralized in the xLeap program with physiological salt concentration (Chikhale et al, 2018).…”

Section: Molecular Dynamics (Md) Simulation and Molecular Mechanics-generalized Born Solvent Accessibility (Mm-gbsa) Analysismentioning

confidence: 99%

Withanolides from Withania somnifera as an immunity booster and their therapeutic options against COVID-19

Khanal

Chikhale

Dey

et al. 2021

Journal of Biomolecular Structure and Dynamics

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Traditionally, Withania somnifera is widely used as an immune booster, anti-viral, and for multiple medicinal purposes. The present study investigated the withanolides as an immune booster and antiviral agents against the coronavirus-19. Withanolides from Withania somnifera were retrieved from the open-source database, their targets were predicted using DIGEP-Pred, and the protein-protein interaction was evaluated. The drug-likeness score and intestinal absorptivity of each compound were also predicted. The network of compounds, proteins, and modulated pathways was constructed using Cytoscape, and docking was performed using autodock4.0, and selected protein-ligand complexes were subjected to 100 ns Molecular Dynamics simulations. The molecular dynamics trajectories were subjected to free energy calculation by the MM-GBSA method. Withanolide_Q was predicted to modulate the highest number of proteins, showed human intestinal absorption, and was predicted for the highest drug-likeness score. Similarly, combined network interaction identified Withanolide_Q to target the highest number of proteins; RAC1 was majorly targeted, and fluid shear stress and atherosclerosis associated pathway were chiefly regulated. Similarly, Withanolide_D and Withanolide_G were predicted to have a better binding affinity with PLpro, Withanolide_M with 3CLpro, and Withanolide_M with spike protein based on binding energy and number of hydrogen bond interactions. MD studies suggested Withanoside_I with the highest binding free energy (DG bind -31.56 kcal/mol) as the most promising inhibitor. Among multiple withanolides from W. somnifera, Withanolide_D, Withanolide_G, Withanolide_M, and Withanolide_Q were predicted as the lead hits based on drug-likeness score, modulated proteins, and docking score to boost the immune system and inhibit the COVID-19 infection, which could primarily act against COVID-19. HIGHLIGHTSWithanolides are immunity boosters. Withanolides are a group of bio-actives with potential anti-viral properties. Withanolide_G, Withanolide_I, and Withanolide_M from Withania somnifera showed the highest binding affinity with PLpro, 3CLpro, and spike protein, respectively. Withanolides from Withania somnifera holds promising anti-viral efficacy against COVID-19.

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Section: Molecular Dynamics (Md) Simulation and Molecular Mechanics-generalized Born Solvent Accessibility (Mm-gbsa) Analysismentioning

confidence: 99%

Withanolides from Withania somnifera as an immunity booster and their therapeutic options against COVID-19

Khanal

Chikhale

Dey

et al. 2021

Journal of Biomolecular Structure and Dynamics

View full text Add to dashboard Cite

show abstract

Synthesis and Molecular Docking Studies of Glucose-linked Isonicotinoyl- 1,3,4-Thiadiazolidines as Antitubercular Agents

Cited by 1 publication

References 0 publications

Withanolides from Withania somnifera as an immunity booster and their therapeutic options against COVID-19

Withanolides from Withania somnifera as an immunity booster and their therapeutic options against COVID-19

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