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
Reference24 articles.
1. Rusiadi R, Aprilia A, Adianti V, Verawati V. Dampak COVID-19 terhadap stabilitas ekonomi dunia (studi 14 negara berdampak paling parah). J Kajian Ekon Kebijakan Publ. 2020;5(2):173.
2. WHO. Coronavirus (COVID-19) dashboard. Available from: https://covid19.who.int. [Last accessed on 21 Nov 2023]
3. Yang J, Zheng Y, Gou X, Pu K, Chen Z, Guo Q. Prevalence of comorbidities and its effects in patients infected with SARS-CoV-2: a systematic review and meta-analysis. Int J Infect Dis. 2020;94:91-5. doi: 10.1016/j.ijid.2020.03.017, PMID 32173574.
4. Ejaz H, Alsrhani A, Zafar A, Javed H, Junaid K, Abdalla AE. COVID-19 and comorbidities: deleterious impact on infected patients. J Infect Public Health. 2020;13(12):1833-9. doi: 10.1016/j.jiph.2020.07.014, PMID 32788073.
5. Attique SA, Hassan M, Usman M, Atif RM, Mahboob S, Al-Ghanim KA. A molecular docking approach to evaluate the pharmacological properties of natural and synthetic treatment candidates for use against hypertension. Int J Environ Res Public Health. 2019;16(6):923-40. doi: 10.3390/ijerph16060923, PMID 30875817.