Phenolic compounds as promising drug candidates against COVID-19 - an integrated molecular docking and dynamics simulation study

• Published in: Materials today : proceedings Vol. 51; pp. 522 - 527
• Main Authors: Davella, Rakesh, Gurrapu, Swapna, Mamidala, Estari
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 01-01-2022
• Subjects: Autodock; Dynamics simulation; Molecular docking; Phenolic compounds; Piper nigrum; SARS-CoV-2; Autodock; SARS-CoV-2; Phenolic compounds; Piper nigrum; Molecular docking; Dynamics simulation
• ISSN: 2214-7853; 2214-7853
• DOI: 10.1016/j.matpr.2021.05.595

Piper was used to cure certain human afflictions. It has various biological processes in literary works. Our work aims to identify and to explain the molecular base in silico in phytoderived anti-viral compounds in Piper nigrum against the major protease enzyme COVID-19. The thesis includes docking and molecular dynamic modelling review of 8 phenolic compounds from Piper extracted from the PubMed database. Docking analysis with Autodock programme was conducted. Our analysis reveals that the two Piper phytochemicals are very susceptible to the COVID-19 major protease enzyme. These phyto-compounds from piper may use contemporary techniques to create a stable drug or help the detection of lead. In order to assess their efficacy against COVID-19, identified hit compounds can be taken further in vitro and in vivo tests.