ANALYSIS OF MELIACEAE DERIVED PHYTOCHEMICALS TARGETING RNA-DEPENDENT RNA-POLYMERASE OF FLAVIVIRIDS THROUGH COMPUTER AIDED PROTOCOLS

Meliaceae derived anti-flavivirid phytochemicals

Abstract

Flavivirids are single stranded, positive-sense RNA viruses that belong to family Flaviviridae. Being responsible for ever evolving diseases and various health problems, flavivirids are big threat to world’s health. Plant secondary metabolites as drug candidates may interfere flavivirids’ replication. This study is an effort to computationally analyze the phytochemicals from the family Meliaceae targeting RNA-dependent RNA-polymerase protein of the type species from each of the four genus of the family Flaviviridae. Selection and screening through ADMET analysis, modeling and validation of targeted proteins, molecular docking, and the DFT analysis were carried out. Significant number of phytochemicals were determined as potential inhibitors of the targeted proteins. However, only four phytochemicals – 3-beta-hydroxystigmast-5-en-7-one, Kulinone, Odoratone, and Quercetin-3-O-L-Rhamnoside – were selected for further analysis being promising candidate drugs. This study not only infer the phytochemicals from family Meliaceae as potential drug inhibitors, it may also expedite a way to further validation.