GC-MS analysis of phytoconstituents from <i>Ruellia prostrata</i> and <i>Senna tora</i> and identification of potential anti-viral activity against SARS-CoV-2
Rahat Alam, Raihan Rahman Imon, Md. Enamul Kabir Talukder, Shahina Akhter, Md. Alam Hossain, Foysal Ahammad, Md. Mashiar Rahman
Abstract
to the active site of the target protein. All the selected compounds exhibit good pharmacokinetics and toxicity properties. Finally, the four compounds were further evaluated based on the MD simulation methods that confirmed the binding stability of the compounds to the targeted protein. The computational approaches identified the best four compounds CID: 70825, CID: 25247358, CID: 54685836 and, CID: 1983 that can be developed as a treatment option of SARS-CoV-2 disease-related complications. Although, experimental validation is suggested for further evaluation of the work.
Topics & Concepts
ChemistryDocking (animal)ProteaseVirusADMEViral replicationBiochemistryVirologyEnzymeBiologyIn vitroMedicineNursingComputational Drug Discovery MethodsMetabolomics and Mass Spectrometry StudiesPharmacological Effects of Natural Compounds