Search

Aim: In the present study, we performed an in silico study on the triterpenoid compounds from the mangrove plant as potential COVID-19 main protease (Mpro) inhibitors, which can be used as a potential medicine target. Methods: In this study we performed molecular docking using AutoDock software. Results: The binding energies obtained through the docking of 6LU7 with beta-amyrin, betulin, germanicol, taraxerol, lupeol, lupane, simiarenol, tirucallol, ursolic acid, oleanolic acid, and alpha-amyrin were -8.37, −8.73, −8.06, −7.71, −8.32, −8.49, −8.16, −8.99, −9.24, −8.87, and −8.89 kcal/mol, respectively. Further, these results were also confirmed with drug-likeness properties by using Swiss ADME software. Conclusion: This study showed that triterpenoid compounds seemed to have the best potential to act as COVID-19 Mpro inhibitors, and that they contain a potential lead compound for the development of drugs, which can be used against SARS-CoV-2.

Dipeptidyl peptidase IV (DPP IV) is responsible for conversion of glucose tolerance (GLP-1), into inactive form. The inhibition of DPP IV would be beneficial in the treatment of diabetes mellitus. Therefore, the aim of the present study was to isolate and evaluate cystine, phenyl acetic acid, acrylamide, caprylone and oleic acid from Rhizophora mucronata inhibitory action on DPP IV inhibitors using in silico approach. In silico analysis of cystine, phenyl acetic acid, acrylamide, caprylone and oleic acid on human apo DPP IV protein was done by using Autodoc 4.0. Among the five compounds cysteine acts as an inhibitor with binding energy -5.89 kcal/mol, seven hydrogen bond interactions at residues VAL459, VAL 459, GLU408, GLU206, ARG358, GLU205 and SER209 to suppresses the action of DPP IV protein.

Peroxisome proliferator-activated receptor gamma (PPARγ) agonists are beneficial in the management of diabetes by increasing insulin sensitivity and inhibiting hepatic gluconeogenesis. The aim of the present study was to isolate and evaluate PPAR-γ agonist property of phytocompounds from Rhizophora apiculata using in silico approach. 30 g powdered leaves of R. apiculata extracted through acid-base method and subjected to GC-MS analysis. GC-MS results identified 18 phytocompounds, among those major peaks were 1-adamantyl-p-methylbenzalimine, clivorin, 4-butyl pyridine, 1-oxide, acetamide and p-aminodiethylaniline. In silico analysis of major compounds on human PPAR-γ protein was determined by AutoDock 4.0. Compared to thiazolidinediones, R. apiculata derived ligands acts as a potential agonist with binding energy -4.41, -5.29, -5.28 and -4.27 kcal/mol respectively. The molecular interaction of ligands was at residues of TYR473, ILE326, ARG288, HIS323 and ARG 288 to activate the action of PPAR-γ protein. [ABSTRACT FROM AUTHOR]