“…Therefore, it is suggested that the discovery of potentially active compounds from medicinal plants in Guizhou for treating diabetes and COVID-19 is a feasible and important way. Literature reports have found that Mpro and ACE2 are potential targets for discovering innovative drugs against COVID-19 ( Hassam et al, 2022 , Ong et al, 2022 ). In this work, more than 80 Miao medicines with “return to the lung channel” and “clear heat and detoxify” were sorted.…”
“…Therefore, it is suggested that the discovery of potentially active compounds from medicinal plants in Guizhou for treating diabetes and COVID-19 is a feasible and important way. Literature reports have found that Mpro and ACE2 are potential targets for discovering innovative drugs against COVID-19 ( Hassam et al, 2022 , Ong et al, 2022 ). In this work, more than 80 Miao medicines with “return to the lung channel” and “clear heat and detoxify” were sorted.…”
“…Table S3: Tabular representation of conventional hydrogen bonding and its bond length for top-ranked protein-ligand complexes. Table S4: Selection of top-ranked SARS-CoV-2 infection-causing ten key proteins/proteases identified by the literature review of 57 articles [1][2][3][4][5][6]44,.…”
Section: Supplementary Materialsmentioning
confidence: 99%
“…Mpro is a protease widely recognized for its crucial role in the enzymatic activity that leads to replicate protein post-translational processing [ 3 ]. Therefore, Mpro/3CLpro is considered a promising therapeutic target in order to explore drug molecules for the treatment of SARS-CoV-2 infections [ 4 , 5 , 6 ].…”
The outbreak of SARS-CoV-2, also known as the COVID-19 pandemic, is still a critical risk factor for both human life and the global economy. Although, several promising therapies have been introduced in the literature to inhibit SARS-CoV-2, most of them are synthetic drugs that may have some adverse effects on the human body. Therefore, the main objective of this study was to carry out an in-silico investigation into the medicinal properties of Petiveria alliacea L. (P. alliacea L.)-mediated phytocompounds for the treatment of SARS-CoV-2 infections since phytochemicals have fewer adverse effects compared to synthetic drugs. To explore potential phytocompounds from P. alliacea L. as candidate drug molecules, we selected the infection-causing main protease (Mpro) of SARS-CoV-2 as the receptor protein. The molecular docking analysis of these receptor proteins with the different phytocompounds of P. alliacea L. was performed using AutoDock Vina. Then, we selected the three top-ranked phytocompounds (myricitrin, engeletin, and astilbin) as the candidate drug molecules based on their highest binding affinity scores of −8.9, −8.7 and −8.3 (Kcal/mol), respectively. Then, a 100 ns molecular dynamics (MD) simulation study was performed for their complexes with Mpro using YASARA software, computed RMSD, RMSF, PCA, DCCM, MM/PBSA, and free energy landscape (FEL), and found their almost stable binding performance. In addition, biological activity, ADME/T, DFT, and drug-likeness analyses exhibited the suitable pharmacokinetics properties of the selected phytocompounds. Therefore, the results of this study might be a useful resource for formulating a safe treatment plan for SARS-CoV-2 infections after experimental validation in wet-lab and clinical trials.
“…2-Substituted indolealkylamines were mentioned as potential anti-SARS-CoV-2 candidates with viral main protease (M pro ) inhibitory properties [ 21 ]. Many indole-containing compounds have also been mentioned by the in-silico studies as M pro inhibitory properties but lack of experimental bio-evidence has hindered their applicability [ 15 , [22] , [23] , [24] , [25] ]. Fig.…”
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