Molecular Characterization and Potential Inhibitors Prediction of Protein Arginine Methyltransferase-2 in Carcinoma: An Insight from Molecular Docking, ADMET Profiling and Molecular Dynamics Simulation Studies
Year: 2024
Type: article
Abstract: Objectives: To predict and characterize the three-dimensional (3D) structure of protein arginine methyltransferase 2 (PRMT2) using homology modeling, besides, the identification of potent inhibitors for enhanced comprehension of the biological function of this protein arginine methyltransferase (PRMT) family protein in carcinogenesis. Materials and methods: method was employed to predict and characterize the three-dimensional structure. The bulk of PRMTs in the PDB shares just a structurally conserved catalytic core domain. Consequently, it was determined that ligand compounds may be the source of co-crystallized complexes containing additional PRMTs. Possible PRMT2 inhibitor compounds are found by using S-adenosyl methionine (SAM), a methyl group donor, as a positive control. Results: studies may be conducted with these three compounds, and we think that focusing on them might lead to the creation of a PRMT2 inhibitor. Conclusion: Three strong inhibitory compounds that were non-carcinogenic also have drug-like properties. By using desirable parameters in root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), solvent accessible surface area (SASA), molecular surface area (MolSA), and intermolecular hydrogen bonding, complexes verified structural stability and compactness over the 100 ns time frame. How to cite this article: Molecular Characterization and Potential Inhibitors Prediction of Protein Arginine Methyltransferase-2 (PRMT2) in Carcinoma: An Insight from Molecular Docking, ADMET Profiling and Molecular Dynamics Simulation Studies. Euroasian J Hepato-Gastroenterol 2024;14(2):160-171.
Authors: Sheikh MF Akbar, Md Enayet Ali Pramanik, Md Sharif Hasan, Md Nur Islam, Md Hasanur Rahman, Md Sahadot Hossen, Fahmida Fahmin, Md Royhan Gofur, Mira Akhter, Md Al Amin, Saraban T Antora, Farzana S Sraboni, Rifah N Chowdhury, Nazia Farha, Amina A Sathi, Samia Sadaf, Farjana Banna, Md Rezaul Karim, Nasrin Akter, Md Shariful Islam, M Morsed Z Miah, Mohammad M Rahman, Prabir M Basak, Amio K Sonnyashi, Haimanti S Das, Mamun Al Mahtab
Institutions: Ehime University, Bangladesh Agricultural Research Institute, Mymensingh Medical College Hospital, Chinese Academy of Sciences, Manarat International University, Institute of Biophysics, Gopalganj Science and Technology University, Shahjalal University of Science and Technology, University of Rajshahi, Rajshahi Medical College, Mawlana Bhashani Science and Technology University, University of Dhaka, University of Chittagong, Clarkson University, Islamic University, Bangladesh Medical University
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4405919735