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Being highly transmissible, severe acute respiratory syndrome coronavirus (SARS-CoV-2) has affected millions of people causing devastating global impact and has also not slowed down even after vaccination. The emerges of new strains has made more concerns than the original one. We need a new therapeutic approach against the disease. Our comprehensive  in silico  study investigates dual herbal combinatorial methanolic extracts of  W. somnifera  (W) alone and with  P. emblica  (P) (W:P/1:4) ,  T. sinensis  (T) (W:T/1:4),  B. monnieri  (B) (W:B/1:1),  O. basilicum  (O) (W:O/1:4),  A. racemosus  (A) (W:A/4:1) for potential four phytochemicals as ligands docked with eight COVID-19 Nonstructural proteins (nsp)—main protease (PDB ID:6LU7), papain-like protease (6WUU), helicase ADP (2XZL), N7-methyltransferase (5C8S), endoribonuclease (6WLC), 2’O-methyltransferase (6WVN), RNA dependent RNA polymerase (6M71), and 3Cprotease (6YNQ) along with Remdesivir and Hydroxychloroquine. Ligands from W:P/1:4 showed remarkable docking score (−9.01 kcal/mol) 6M71-(8E,11E,14E)-eicosa-8,11,14-trienoicacidmethylester (EIS) and (−9.99 kcal/mol) 6YNQ-N-[(E)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino] 4nitrobenzamide (MET). Further, MD simulations were studied for 100 ns and showed the complexes were flexible, stable in the binding pockets of the receptors, and MM-PBSA analysis determined high binding energy of −129.673 ± 15.284 and −134.594 ± 7.085 for 6M71-EIS (Asn 496 , Lys 577 , Arg 569 ) and 6YNQ-MET (Cys 145 , His 41 ). Finally,  in vitro  JURKAT E6.1 cell lines treated with W:P/1:4 and W:O/1:4 methanolic extracts yielded 44.06 and 31.53 ng/mL levels for interferon alpha to counteract an external stimulus by establishing an antiviral state. Thus, nsp is targeted to design effective antiviral drugs for developing an effective therapeutic approach to combat viral RNA synthesis, processing, and suppression of host immunity. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

In silico  and  in vitro  studies on inhibitors for SARS-CoV-2 non-structural proteins with dual herbal combination of  Withania somnifera  with five rasayana herbs