Work

Computational Evaluation of the Potential of Salicylate Compound from Syzygium aromaticum on Carbonic Anhydrase I as a Gastric Acid Stimulant

Year: 2023

Type: article

Abstract: The 3D structure design of the salicylate compound was performed using PyMOL (https://pymol.org/2/).PyMOL is a molecular visualization platform that allows users to design and modify molecular structures.The structure of the salicylate compound was then saved in a compatible format for further analysis. [17][18][19] Once the salicylate structure was successfully designed, we used PyRx (https://pyrx.sourceforge.io/) for molecular docking.PyRx is molecular docking software that enables users to calculate the binding energy of a compound with a target protein.The Carbonic Anhydrase I protein was also built and prepared for docking using PyRx.The binding energy was then calculated and recorded.[20][21][22]

Source: Pharmacognosy Journal

DOI: 10.5530/pj.2023.15.107

Authors: Rahadian Zainul, Rismi Verawati, Rauza Sukma Rita, Fadhli Ranuharja, Musa Ghufron, Agariadne Dwinggo Samala, Herland Satriawan, Muhammad Raffi Ghifari, Devi Purnamasari, Riso Sari Mandeli, Amalia Putri Lubis, Viol Dhea Kharisma, Vikash Jakhmola, Maksim Rebezov, ANM Ansori

Institutions: State University of Padang, Andalas University, Universitas Muhammadiyah Surabaya, University of Malaya, University of Brawijaya, Universitas Awal Bros, Universitas Airlangga, Uttaranchal University, Ural State Agrarian University

Language: English

Topic: Enzyme function and inhibition

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: diamond

OpenAlex ID: W4386097292

FWCI: 0.151

Cites: 41

Cited by: 2

Related to: 10