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Molecular docking analysis of AGTR1 antagonists



Hussam Aly Sayed Murad1, Misbahuddin M Rafeeq1, Saleh Mudawi Alqahtani2, Bodour S. Rajab3, Saad Alghamdi3, Samah J. Almehmadi3 & Qamre Alam4*



1Department of Pharmacology, Faculty of Medicine, Rabigh, King Abdulaziz University, Jeddah, Saudi Arabia; 2King Faisal Medical City, Medical laboratory department, Abha 62529, Saudi Arabia; 3Laboratory Medicine Department, Faculty of Applied Medical Sciences, Umm Al-Qura University, Makkah, Saudi Arabia; 4Molecular Genomics and Precision Medicine, ExpressMed Laboratories, Zinj, Bahrain; *Corresponding author



Hussam Aly Sayed Murad Email: hamurad@kau.edu.sa

Misbahuddin M Rafeeq Email: marafeeq@kau.edu.sa

Saleh Mudawi Alqahtani Email: s.m.qahtani@kfmcity.med.sa

Bodour S. Rajab Email: bsrajab@uqu.edu.sa

Saad Alghamdi Email: ssalghamdi@uqu.edu.sa

Samah J. Almehmadi Email: sjamehmadi@uqu.edu.sa

*Qamre Alam Email: alamqa2022@gmail.com, qamrealam@expressmedlabs.com


Article Type

Research Article



Received March 1, 2023; Revised March 31, 2023; Accepted March 31, 2023, Published March 31, 2023



Cardiovascular diseases (CVDs) are the leading cause of death and morbidity globally. The renin-angiotensin system is an important regulatory system for maintaining cardiovascular and renal function. Therefore, angiotensin-converting enzyme inhibitors and angiotensin receptor blockers have emerged as first-line treatments for conditions such as hypertension and heart failure. Currently available synthetic medications used to treat various CVDs have been linked with various adverse effects. Therefore, this study focuses on targeting type-1 angiotensin II receptor (AGTR1) by natural compounds. The ZINC database natural compounds and standard AGTR1 inhibitors have been screened against the AGTR1 active site. The results showed that five compounds, namely ZINC85625504, ZINC62001623, ZINC70666587, ZINC06624086, and ZINC95486187, had similar binding energies to established AGTR1 inhibitors. These compounds were found to interact with crucial AGTR1 residues, indicating their potential as AGTR1 inhibitors. Moreover, the hit compounds demonstrated favorable drug-like characteristics and warrant further investigation for their potential use in managing CVD.



Cardiovascular disease, natural compounds, AGTR1, drug-likeness.



     Sayed Murad et al. Bioinformation 19(3): 284-289 (2023)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.