Eksakta : Berkala Ilmiah Bidang MIPA
Vol. 24 No. 02 (2023): Eksakta : Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464)

Ligand Based Pharmacophore Modelling, Virtual Screening, Molecular Docking, and ADMETOX of Natural Compounds as Antibiotic Candidates against Urinary Tract Infections (UTI)

Windy Dwininda (Master's Programme in Biomedical Science, Faculty of Medicine, Universitas Indonesia, Jakarta, Indonesia)
Linda Erlina (Department of Medical Chemistry, Faculty of Medicine, Universitas Indonesia, Jakarta, Indonesia)
Rafika Indah Paramita (Department of Medical Chemistry, Faculty of Medicine, Universitas Indonesia, Jakarta, Indonesia)
Fadillah Fadillah (Department of Medical Chemistry, Faculty of Medicine, Universitas Indonesia, Jakarta, Indonesia)
Surya Dwira (Department of Medical Chemistry, Faculty of Medicine, Universitas Indonesia, Jakarta, Indonesia)
Jaka Fajar Fatriansyah (Metallurgical and Materials Engineering, Faculty of Engineering, Universitas Indonesia, Jakarta, Indonesia)

Article Info

Publish Date
30 Jun 2023

Abstract

The use of antibiotic drugs requires close supervision that patients take antibiotics according to the rules. Irregular antibiotic use led to increased ADR cases (Antibiotic Drug-resistant). ADR is when an individual becomes resistant to an antibiotic drug that cannot kill bacteria. The high number of ADR cases prompted drug discovery to be implemented in analysis for Antibiotic candidates with good effectiveness through the Molecular Docking approach. The search for candidate test compounds as antibiotics were performed using the pharmacophore modelling method and molecular docking. And piperine, withaferin, has some of the same amino acids Ala101, Val103, Glu166, Trp165, and Leu102. Based on the prediction of the promising potential test ligand compound is Corosolic acid. In addition to assessing drug-likeness, pharmacokinetic and toxicity parameters, corosolic acid also has the lowest binding energy among other compounds. Through a textual bioinformatics approach, molecular docking simulations can be used as a first step in the search for new drug candidates in silico by considering various aspects, starting from the physicochemical properties of protein-ligand compounds and the environment. Analysis during the docking process to ADMETOX is an analysis to see the effectiveness and in silico compound safety.  

Copyrights © 2023




Citation Download
RIS
EndNote, Reference Manager, ProCite
BibTex
Latex, Jabref
Original Source
Download Original
Google Scholar
Check in Google Scholar
Journal Info
Eksakta : Berkala Ilmiah Bidang MIPA
Website

Abbrev

eksakta

Publisher

Universitas Negeri Padang

Subject

Agriculture, Biological Sciences & Forestry Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Energy Engineering Environmental Science Materials Science & Nanotechnology Mathematics Mechanical Engineering

Description

Eksakta : Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464) is an open access journal and peer-reviewed that publishes either original article or reviews. The journal is dedicated towards dissemination of knowledge related to the advancement in scientific research. The prestigious interdisciplinary ...