IN SILICO STUDY OF EUCALYPTOL FROM EUCALYPTUS GLOBULUS LABILL. AGAINST ANGIOTENSIN-CONVERTING ENZYME AS AN ANTIHYPERTENSIVE IN COVID-19 COMORBID

Author:

MUSTARICHIE RESMI,SAPTARINI NYI MEKAR,PRATAMA EDWIN,MEGANTARA SANDRA

Abstract

Objective: This study aimed to determine the best compound from the 62 compounds of Eucalyptus globulus Labill. as an antihypertensive based on its interaction with angiotensin-converting enzyme (ACE) using the in silico study. Methods: The study was carried out in silico through molecular docking simulations, analysis of potential compounds using Lipinski’s rule, and ligand-based ADMET prediction on 62 compounds of the E. globulus. Results: It was found that eucalyptol (1,8-cineole) had the best interaction with the ACE as indicated by a bond energy value (∆G) of-6.40 kcal/mol with an inhibition constant of 20.82 µM, and interacted with key amino acid residues in captopril, namely HIS513, HIS353, TYR523, and ALA354. Eucalyptol also had good physicochemical properties by fulfilling Lipinski’s rule and had the best ADMET profile compared to other compounds. Conclusion: Eucalyptol was the best antihypertensive against ACE based on amino acid residue interaction, physicochemical properties, and ADMET profile.

Publisher

Innovare Academic Sciences Pvt Ltd

Subject

Pharmaceutical Science

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3