In-silico strategies of some selected phytoconstituents from Melissa officinalis as SARS CoV-2 main protease and spike protein (COVID-19) inhibitors

Abstract

Melissa officinalis (Lamiaceae) was used to treat multiple human afflictions. Literary works demonstrated that it has many biological activities. Today’s research aims to recognise Melissa officinalis phyto-derived anti-viral compounds against main protease and spike protein of COVID-19, to gain insight into the molecular interactions. In the current study, 12 molecules taken from Melissa officinalis were analysed through docking, which is derived from the PubMed database. Docking experiments were conducted with Autodock tool. AdmetSAR and Data warrior servers were eventually used for drug-like prediction. Our research shows that three phytoconstituents from Melissa officinalis , namely, Luteolin-7-glucoside-3′-glucuronide, Melitric acid-A and Quadranoside-III have exhibited better binding affinity and stability with the targets of COVID-19 main protease and spike protein. The identified substances can be further extended for in vitro and in vivo studies to assess their effectiveness against COVID-19.

Inhibition Potencies of Phytochemicals Derived from Sesame Against SARS-CoV-2 Main Protease: A Molecular Docking and Simulation Study

“…Residues Asp295 (5.27 Å) and Val104 (4.30 Å) interacted via C-H bond and Pi-sigma, respectively. Five residues including Ile106, Gln110, Thr111, Thr292, and Consistent with previous studies which reported the potential inhibitors of M pro (Park et al, 2015;Aanouz et al, 2020;Bello et al, 2020;Chikhale et al, 2020b;Krupanidhi et al, 2020;Matveeva et al, 2020;Muhammad et al, 2020;Tripathi et al, 2020;Mitra et al, 2021;Prasanth et al, 2021;Varadharajan et al, 2021), in our study, screened four compounds (sesamin, sesaminol, sesamolin, and sesamolinol) were found to be tightly fit into the binding pocket of the M pro of COVID-19.…”

Bioactive Compounds from Mangosteen (Garcinia mangostana L.) as an Antiviral Agent via Dual Inhibitor Mechanism against SARSCoV- 2: An In Silico Approach

“…Some of the studies explained that M pro facilitated the discovery of the antiviral candidate obtained from medicinal plants. [44][45][46][47] Moreover, PL pro was also had been reported as the target to discover the antiviral candidate agents based on the herbal material. [48][49][50][51] On another part, RdRp was also tested as an antiviral target candidate based on a herbal compound reported by Ahmad Mir et al 52 The result of the whole research may be used for support towards the development of the antiviral agent candidate.…”

Insight into the Potential of Meehania fargesii var. Radicans against Hp‐Induced Gastric Carcinoma Based on Phytochemical and Molecular Docking Studies

“…The compounds were identified as 2 α ,3 α ,24‐trihydroxyurs‐12‐en‐28‐oic acid ( 1 ), [6] 2 α ,3 α ,24‐trihydroxyolean‐12‐en‐28‐oic acid ( 2 ), [7] 2 α ,3 α ,23‐trihydroxyolean‐12‐en‐28‐oic acid ( 3 ), [8] 2 α ,3 α ,23‐trihydroxyurs‐12‐en‐28‐oic acid ( 4 ), [9] asiatic acid ( 5 ), [10] tormentic acid ( 6 ), [11] arjunolic acid ( 7 ), [12] euscaphic acid ( 8 ), [13] ( Z , E )‐2‐(3,5‐dihydroxyphenyl)ethenyl ester ( 9 ), [14] ( Z , E )‐2‐(3,4‐dihydroxyphenyl)ethenyl ester ( 10 ), [15] Acacetin 7‐ O ‐ β ‐D‐glucopyranosyl‐(1→2)‐[α‐L‐rhamnopyranosyl‐(1→6)]‐ β ‐D‐glucopyranoside ( 11 ), [16] Linarin ( 12 ) [17] . All of them were isolated from MFR for the first time, while 1 – 9 and 11 – 12 were obtained from the genus of Meehania for the first time.…”