Essential oil constituents of regional ethnomedicinal plants as potential inhibitors of SARS-CoV-2 M pro : an integrated molecular docking, molecular dynamics and QM/MM study DOI

Ambalika Phonglo,

Dikshita Dowerah,

Srutishree Sarma

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 23

Published: Dec. 17, 2024

The scientific community has achieved a remarkable milestone by creating efficacious vaccines against the SARS-CoV-2 virus. treatment alternatives are still restricted, though. bioactive ingredients present in natural plants known to exhibit diverse pharmacological effects many diseases. Using computational techniques such as molecular docking, drug-likeness, ADMET study, MD simulation, and our own N-layered Integrated Orbital Molecular mechanics (ONIOM) calculations, this study aimed investigate essential oil constituents of Lindera neesiana, Litsea cubeba Zanthoxylum armatum DC potential inhibitor main protease (Mpro). To determine their binding affinity, 107 phytochemical substances total were docked inside pocket Mpro. Copaene showed highest affinity among compounds, with an energy −7.90 kcal/mol. Furthermore, physiochemical properties evaluated for top five phytocompounds. studied phytocompounds good pharmacokinetic behaviour no associated toxicity. simulation further provided evidence stable interaction within Subsequently, ONIOM calculation was done on best-hit complex, wherein hydrogen bonding interactions retained appreciable negative energy. These silico results indicate that specific oils L. cubeba, Z. have significant ability could be explored future therapeutic investigations.

Language: Английский

Modelling the DFT structural and reactivity study of feverfew and evaluation of its potential antiviral activity against COVID-19 using molecular docking and MD simulations DOI Open Access
Shradha Lakhera, Kamal Devlal, Arabinda Ghosh

et al.

Chemical Papers, Journal Year: 2022, Volume and Issue: 76(5), P. 2759 - 2776

Published: Jan. 15, 2022

Language: Английский

Citations

46
Effect of Caffeine and Flavonoids on the Binding of Tigecycline to Human Serum Albumin: A Spectroscopic Study and Molecular Docking DOI Creative Commons
Miroslav Sovrlić, Emina Mrkalić, Ratomir Jelić

et al.

Pharmaceuticals, Journal Year: 2022, Volume and Issue: 15(3), P. 266 - 266

Published: Feb. 22, 2022

Human serum albumin (HSA) has a very significant role in the transport of drugs, their pharmacokinetic and pharmacodynamic properties, as well unbound concentration drugs circulating plasma. The aim this study was to look into competition between tigecycline (TGC) alkaloid (ALK) (caffeine (CAF)), flavonoids (FLAVs) (catechin (CAT), quercetin (QUE), diosmin (DIO)) binding HSA simulated physiological conditions using multiple spectroscopic measurements docking simulations. Fluorescence analysis used find quenching properties double HSA-TGC triple HSA-TGC-CAF/FLAV systems. conformational change analyzed synchronous fluorescence spectroscopy, Fourier transform infrared circular dichroism. Obtained results analyses indicate that complexes HSA-TGC-CAF/FLAVs are formed without problems have higher affinities than HSA-TGC. In addition, TGC does not microenvironments around tryptophan (Trp) tyrosine (Tyr) residues presence ALK FLAVs. Ultimately, affinity, competition, interaction nature were explored by modeling. Computational outcomes good accordance with experimentally obtained results. Accordingly, concluding remarks may be useful for potential interactions common food components drugs.

Language: Английский

Citations

14
Essential oil constituents of regional ethnomedicinal plants as potential inhibitors of SARS-CoV-2 M pro : an integrated molecular docking, molecular dynamics and QM/MM study DOI

Ambalika Phonglo,

Dikshita Dowerah,

Srutishree Sarma

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 23

Published: Dec. 17, 2024

The scientific community has achieved a remarkable milestone by creating efficacious vaccines against the SARS-CoV-2 virus. treatment alternatives are still restricted, though. bioactive ingredients present in natural plants known to exhibit diverse pharmacological effects many diseases. Using computational techniques such as molecular docking, drug-likeness, ADMET study, MD simulation, and our own N-layered Integrated Orbital Molecular mechanics (ONIOM) calculations, this study aimed investigate essential oil constituents of Lindera neesiana, Litsea cubeba Zanthoxylum armatum DC potential inhibitor main protease (Mpro). To determine their binding affinity, 107 phytochemical substances total were docked inside pocket Mpro. Copaene showed highest affinity among compounds, with an energy −7.90 kcal/mol. Furthermore, physiochemical properties evaluated for top five phytocompounds. studied phytocompounds good pharmacokinetic behaviour no associated toxicity. simulation further provided evidence stable interaction within Subsequently, ONIOM calculation was done on best-hit complex, wherein hydrogen bonding interactions retained appreciable negative energy. These silico results indicate that specific oils L. cubeba, Z. have significant ability could be explored future therapeutic investigations.

Language: Английский

Citations

0