Comparative Modelling and Binding Compatibility of Bi-Functional Proteins in Microcystis aeruginosa
- By Harishchander Anandaram1
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View Affiliations Hide Affiliations1 Centre for Excellence in Computational Engineering and Networking, Amrita Vishwa Vidyapeetham, Coimbatore, Tamil Nadu, India
- Source: Intelligent Technologies for Research and Engineering , pp 93-102
- Publication Date: July 2024
- Language: English
Comparative Modelling and Binding Compatibility of Bi-Functional Proteins in Microcystis aeruginosa, Page 1 of 1
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The objective of the study was to identify a potential inhibitor for Bifunctional Protein in Microcystisaeruginosa. The in silico modeling of the protein using the "TBM" module of "Galaxy Seok Lab" extended the execution of virtual screening using MTi open screen. Finally, the protein-ligand interaction was studied using LIGPLOT software for "Bifunctional Protein" in "Microcystis aeruginosa." The virtual screening revealed 7176 compounds from the drug library, and the "best fit" screening resulted in 1500 compounds. Among the 1500 compounds, the molecule MK-3207 showed a better affinity towards the bifunctional Protein with -11.3Kcal/mol binding energy.
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