Virtual Screening and Molecular Docking Analysis Of Novel Manzamine-A Derivatives As Antimalarial Agent

Research Article

Abstract

Modern drug design, virtual screening and molecular docking commonly used to understand drug receptor interactions. For docking test against 1GNG, Glycogen synthase kinase-3 beta (GSK3) complex with FRAT tide peptide, manzamine-A analogues were used for current work. The manzamine alkaloids are absolutely one of the most fascinating marine natural products. The representative manzamine alkaloids, manzamines A–C, were isolated from a marine sponge Haliclona species collected of Cape Manzamo, Okinawa, Japan. The manzamine alkaloids are a unique class of alkaloids possessing a characteristic heterocyclic system, and exhibit a diverse range of bioactivities including cytotoxicity, antimicrobial activity, antimalarial activity, antiviral and anti-inflammatory activities, insecticidal activity and proteasome inhibitory activity. The studies’ primary goal is to dock the chosen Manzamine analogues on to the protein 1 GNG and compare the result to those of manzamine A as a standard drug. PyRx, and discovery studio visualizer (DSV) application were used to carry out the virtual screening and molecular docking analysis. All 40 Manzamine A analogue compounds scores were discovered to range between -9.4 to -11.7kcal/mol at the protein active site compound 12,28-oxamanzamine A interact with amino acids such as Isoleucine (ILE A 376), Aspartic acid (ASP A 341), Arginine (ARG A 344), Glutamic acid (GLU B 333), Alanine (ALA B 336) and Proline (PRO A 346 & PRO A 380). The manzamine A derivatives have been discovered to exhibit antimalarial activities.