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Molecular docking analysis of Omt-A protein model from Aspergillus flavus with synthetic compounds



Maneesh Kumar1*, Ganesh Chandra Sahoo2, Waquar Akhter Ansari3, Mohammad Ajmal Ali4,*, Mohammad Abul Farah5 & Joongku Lee6



1Department of Biotechnology Magadh University, Bodh Gaya- 824231, Bihar, India; 2ICMR-Rajendra Memorial Research Institute of Medical Sciences, Agamkuan, Patna-800007, Bihar, India; 3ICAR-Indian Institute of Vegetable Research, Varanasi-221005, Uttar Pradesh, India; 4Department of Botany and Microbiology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia, 5Department of Zoology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia; 6Department of environment and forest resources, Chungnam, National University, Daehak-ro, Yuseong-gu, Daejeon, Republic of Korea;*Corresponding authors



Maneesh Kumar - E-mail: kumar.maneesh11@gmail.com

Ganesh Chandra Sahoo - E-mail: sahoo.gc@icmr.gov.in

Waquar Akhter Ansar E-mail: waquar.ansari@gmail.com

Mohammad Ajmal Ali E-mail: alimohammad@ksu.edu.sa

Mohammad Abul Farah E-mail: mfarah@ksu.edu.sa

Joongku Lee E-mail: joongku@cnu.ac.kr 


Article Type

Research Article


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



Aflatoxin is a potent mycotoxin of Aspergillus flavus that has been classified as a Group I carcinogen. O-methyltransferase A (Omt-A) is a critical enzyme in the formation of aflatoxin. It catalyzes the methylation of norsalic acid to form the highly toxic intermediate averantin. The ligand-protein interaction of Omt-A was performed with piperlonguminin and blasticidins. The maximum affinity of -10.6 was found for the 5ICC_A piperlonguminine at site1 (X,Y,Z: -15.282, 21.785, 5.672). Compounds such as Blasticidin S, Neoeriocitrin, Blasticidin S - hydrochloric acid, 6,6''-Bigenkwanin, Pipernomaline, and Eriodictyol were found to have binding features to protein residues, as shown by computational interaction at the molecular level.



Aflatoxin, docking, product template, O-methyl-transferase



Kumar et al. Bioinformation 19(10): 990-994 (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.