In-silico DFT studies and molecular docking evaluation of benzimidazo methoxy quinoline-2-one ligand and its Co, Ni, Cu and Zn complexes as potential inhibitors of Bcl-2, Caspase-3, EGFR, mTOR, and PI3K, cancer-causing proteins

In-silico DFT studies and molecular docking evaluation of benzimidazo methoxy quinoline-2-one ligand and its Co, Ni, Cu and Zn complexes as potential inhibitors of Bcl-2, Caspase-3, EGFR, mTOR, and PI3K, cancer-causing proteins

We present here the design, Density Functional Theory (DFT) and Molecular Docking studies of Benzimidazo Methoxy Quinoline-2-one (BMQ) ligand-coordinated transition metal complexes (Co, Ni, Cu, and Zn). Two types of metal coordination, namely imidazole-metal (Im-metal) and quinoline-metal (Q-metal),...

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Bibliographic Details
Main Authors: K Kaavin, D Naresh, MR Yogeshkumar, M Krishna Prakash, S Janarthanan, M Murali Krishnan, M Malathi
Format: Article
Language:English
Published: Elsevier 2024-06-01
Series:Chemical Physics Impact
Subjects:
Benzimidazo methoxy quinoline
Metal quinoline complexes
DFT
FMO
Molecular docking and ADMET
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022423002578

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http://www.sciencedirect.com/science/article/pii/S2667022423002578

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