In-silico Computational Investigations of AntiViral Lignan Derivatives as Potent Inhibitors of SARS CoV-2.

Autor: Sureja DK; Department of Pharmaceutical Chemistry and Quality Assurance L. M. College of Pharmacy, Navrangpura Ahmedabad 380009, Gujarat India., Shah AP; Department of Pharmacy, Sumandeep Vidyapeeth Vadodara 391760, Gujarat India., Gajjar ND; Department of Pharmaceutical Chemistry and Quality Assurance L. M. College of Pharmacy, Navrangpura Ahmedabad 380009, Gujarat India., Jadeja SB; Department of Pharmaceutical Chemistry and Quality Assurance L. M. College of Pharmacy, Navrangpura Ahmedabad 380009, Gujarat India., Bodiwala KB; Department of Pharmaceutical Chemistry and Quality Assurance L. M. College of Pharmacy, Navrangpura Ahmedabad 380009, Gujarat India., Dhameliya TM; Department of Pharmaceutical Chemistry and Quality Assurance L. M. College of Pharmacy, Navrangpura Ahmedabad 380009, Gujarat India.
Jazyk: angličtina
Zdroj: ChemistrySelect [ChemistrySelect] 2022 Jul 27; Vol. 7 (28), pp. e202202069. Date of Electronic Publication: 2022 Jul 26.
DOI: 10.1002/slct.202202069
Abstrakt: Due to alarming outbreak of pandemic COVID-19 in recent times, there is a strong need to discover and identify new antiviral agents acting against SARS CoV-2. Among natural products, lignan derivatives have been found effective against several viral strains including SARS CoV-2. Total of twenty-seven reported antiviral lignan derivatives of plant origin have been selected for computational studies to identify the potent inhibitors of SARS CoV-2. Molecular docking study has been carried out in order to predict and describe molecular interaction between active site of enzyme and lignan derivatives. Out of identified hits, clemastatin B and erythro -strebluslignanol G demonstrated stronger binding and high affinity with all selected proteins. Molecular dynamics simulation studies of clemastin B and savinin against promising targets of SARS CoV-2 have revealed their inhibitory potential against SARS CoV-2. In fine, in-silico computational studies have provided initial breakthrough in design and discovery of potential SARS CoV-2 inhibitors.
Competing Interests: The authors declare no competing financial interest.
(© 2022 Wiley‐VCH GmbH.)
Databáze: MEDLINE
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