Abstract
Graphic abstractThe recent emergence of novel coronavirus (SARS-CoV-2) has been a major threat to human society, as the challenge of finding suitable drug or vaccine is not met till date. With increasing morbidity and mortality, the need for novel drug candidates is under great demand. The investigations are progressing towards COVID-19 therapeutics. Among the various strategies employed, the use of repurposed drugs is competing along with novel drug inventions. Based on the therapeutic significance, the chemical constituents from the extract of Tinospora cordifolia belonging to various classes like alkaloids, lignans, steroids and terpenoids are investigated as potential drug candidates for COVID-19. The inhibition potential of the proposed compounds against viral spike protein and human receptor ACE2 were evaluated by computational molecular modeling (Auto dock), along with their ADME/T properties. Prior to docking, the initial geometry of the compounds were optimized by Density functional theory (DFT) method employing B3LYP hybrid functional and 6–311 + + G (d,p) basis set. The results of molecular docking and ADME/T studies have revealed 6 constituents as potential drug candidates that can inhibit the binding of SARS-CoV-2 spike protein with the human receptor ACE2 protein. The narrowed down list of constituents from Tinospora cordifolia paved way for further tuning their ability to inhibit COVID-19 by modifying the chemical structures and by employing computational geometry optimization and docking methods. Supplementary InformationThe online version contains supplementary material available at 10.1007/s13337-021-00666-7.
Highlights
The emergence of COVID-19 pandemic [1, 2] in December 2019, caused by the severe acute respiratory syndrome coronavirus 2 [SARS-CoV-2] [3, 4] has imposed severe social and economic burden in countries across the globe
Based on the therapeutic significance, the chemical constituents from the extract of Tinospora cordifolia belonging to various classes like alkaloids, lignans, steroids and terpenoids are investigated as potential drug candidates for COVID-19
We have investigated the various constituents of Tinospora cordifolia for their potency to inhibit the host receptor for SARS-CoV-2 by molecular docking interactions
Summary
The emergence of COVID-19 pandemic [1, 2] in December 2019, caused by the severe acute respiratory syndrome coronavirus 2 [SARS-CoV-2] [3, 4] has imposed severe social and economic burden in countries across the globe. It is difficult to have a complete evaluation of small molecular drug candidates for therapies directed towards the host with the inadequately available knowledge on the molecular details of the infection caused by SARS-CoV-2 [18, 19]. For the first time in literature, we are reporting the inhibitory effects of selected constituents of Tinospora cordifolia on human ACE2 protein and the main protease of SARS-CoV-2 using molecular docking and pharmacokinetic studies. In this manuscript, we have investigated the various constituents of Tinospora cordifolia for their potency to inhibit the host receptor for SARS-CoV-2 by molecular docking interactions
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