In Silico identification of dengue NS5 phytochemical inhibitors as potential antiviral drug compounds via molecular docking

• 발행기관: (사)한국식물생명공학회
• 저자명: Earl Adriane Cano Jovito San Luis III Julia Cassandra Perez Aleezah Priela Eiby Grace Ramos Mhizzy Reyes Luis Antonio Rico LJ Sabado
• 간행물 정보: 『Journal of Plant Biotechnology』51권 2호, 100~110쪽, 전체 11쪽
• 주제분류: 농수해양 > 기타농수해양
• 파일형태: PDF
• 발행일자: 2024.06.01

국문 초록

Dengue fever is a viral disease caused by the dengue flavivirus, transmitted through the bites of infected mosquitoes. The endeavor to combat dengue has led many researchers to develop antiviral drugs. Several medicinal plants, containing diverse phytochemicals, exhibit potential for inhibiting pathogenic proteins and are employed in ongoing research and therapeutic advancement. This has piqued researchers’ interest in identifying potential plantderived molecule inhibitors 』of the dengue virus Non- Structural Protein 5 (NS5) and analyzing their subsequent interactions. This study employed candidate selection and molecular docking using an in silico approach. We used the Protein Data Bank database and performed National Center for Biotechnology Information (NCBI) blastp analysis to gather and compare the best protein structures of the two NS5 serotypes. In addition, we identified ligand molecules previously reported to exhibit potential inhibitory effects against NS5 by retrieving their 3D structures from NCBI PubChem. Moreover, we utilized PyRx and PyMOL to perform molecular docking. The findings revealed a conspicuous prevalence of interactions between the MTase domain in NS5 and phytochemical compounds, notably Kaempferol and 6-Shogaol. Based on the evidence presented in this study, we propose that investigating the NS5 protein in flavivirus is necessary for dengue fever prevention, as these proteins play a vital role in the replication of the virus. Our findings provide valuable insights beneficial for advancing research into antiviral medication. We suggest further investigation into other medicinal plants that may inhibit dengue and the additional scrutiny of Kaempferol and 6-Shogaol, the compounds that yielded significant results in this study.

목차

Introduction

Materials and Methods

Results and Discussion

References

키워드

6-Shogaol Kaempferol Medicinal plants Molecular docking NS5 protein Phytochemicals