Active constituents and mechanisms of Respiratory Detox Shot, a traditional Chinese medicine prescription, for COVID-19 control and prevention: Network-molecular docking-LC–MSE analysis

Abstract

ZH. Active constituents and mechanisms of Respiratory Detox Shot, a traditional Chinese medicine prescription, for COVID-19 control and prevention: Network-molecular docking-LC-MS E analysis.

Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors

“…Since the SARS-CoV-2 Mpro shares about 96% sequence similarity with SARS-CoV Mpro (while genome has over 80% identity), previously reported SARS-CoV Mpro inhibitors may have huge prospect to show their efficacy against SARS-CoV-2 Mpro also. Thus, considering high statistical significance of the best Monte Carlo optimization based QSAR model, we applied the model M21 (SMILES and HSG with 1 EC k ) from split-3 to perform QSAR derived prediction of a library of nature product hits from recent publications [7] , [8] , [9] , [13] , [16] , [17] , [18] , [19] , [20] , [23] , [24] , [26] , [27] , [28] . The lists of nature product hits are depicted in Table S4 .…”

“…are responsible for their predicted Mpro inhibitory activity. The molecular docking interactions analysis also reported that these hits found to potentially bind with active site amino acid residues of SARS-CoV-2 Mpro [8] , [13] , [16] , [18] , [24] , [27] , [28] . The molecular docking study performed by Das and co-workers suggested that rutin (also known as vitamin P) forms non-covalent interactions with the SARS-CoV-2 Mpro active site residues [13] .…”

“…The research work in terms of molecular docking and target based virtual screening studies on Mpro have moved at a much faster pace [7] , [8] , [9] , [10] , [11] , [12] , [13] , [14] , [15] , [16] , [17] , [18] , [19] , [20] , [21] , [22] , [23] , [24] , [25] , [26] , [27] , [28] after releasing of the several covalent and non-covalent inhibitor bound crystal structures. Despite the availability of inhibitor-bound SARS-CoV-2 Mpro crystal structures and lots of proteomic knowledge, the significant fragment/feature which modulates the structure-activity relationships (SARs) pattern is still not known.…”

Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitors

“…Currently, scientific community are largely focused in the screening of – (i) FDA-approved drug databases, (ii) clinical trials molecules and/or (iii) previously reported coronavirus inhibitors 9 . In silico virtual screening (VS) techniques are proficient to explore CoV protease inhibitors 47 , 48 , 49 , 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 , 63 , 64 , 65 , 66 , 67 , 68 , 69 , 70 , 71 , 72 , 73 , 74 , 75 , 76 , 77 , 78 , 79 , 80 , 81 , 82 , 83 , 84 , 85 , 86 . Yu and co-workers 40 reported the computational screening and findings with regard to potential binding luteolin and other natural compounds against Mpro.…”

“…Vast amount of in silico VS studies against SARS-CoV-2 Mpro has been reported over past months 26-30, 48 , 49 , 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 , 63 , 64 , 65 , 66 , 67 , 68 , 69 , 70 , 71 , 72 , 73 , 74 , 75 , 76 , 77 , 78 , 79 , 80 , 81 , 82 , 83 , 84 , 85 , 86 . As the detailed description on the molecular modeling studies is out of Scope for this current communication, readers interested in learning more about recent molecular modeling studies to identify probable CoV protease inhibitors are directed to mentioned references 48 , 49 , 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 , 63 , 64 , 65 , 66 , 67 , 68 , 69 , 70 , 71 , 72...…”