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Baqiyatallah University of Medical Sciences

Structural Properties Study and Spectroscopic (FT-IR and UV-Vis) Profiling of the Novel Antagonist LY2157299 as a Transforming Growth Factor-beta (TGF-beta) Receptor I Kinase Inhibitor by Quantum-mechanical (QM) and Molecular Docking Techniques

(2019) Structural Properties Study and Spectroscopic (FT-IR and UV-Vis) Profiling of the Novel Antagonist LY2157299 as a Transforming Growth Factor-beta (TGF-beta) Receptor I Kinase Inhibitor by Quantum-mechanical (QM) and Molecular Docking Techniques. Chemical Methodologies. pp. 383-397. ISSN 2645-7776

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Abstract

During the present study, the structural, vibrational, electronic and biological properties of the novel antagonist LY2157299 as a transforming growth factor-beta (TGF-beta) receptor I kinase inhibitor are explored by quantum-mechanical (QM) and molecular docking methods. The characterization of the title compound is done using FT-IR and UV-Vis spectroscopy methods. The above computations were carried out using density functional theory (B3LYP) method with 6-31+G(d,p) basis set. The frontier molecular orbitals (HOMO and LUMO) energies were used to calculate the global reactivity indices of the said compound. The results explored the stability, reactivity and bioactivity of the compound under study. To identify the nucleophilic and electrophilic sites in the said compound, the molecular electrostatic potential (MEP), electron localization function (ELF) and Mulliken charge distribution graphs were generated. The present paper further explains the ligand-protein interactions through molecular docking investigations. The results of the molecular docking studies indicate that the most important interactions between the ligand and protein are related to the residues His 285, Val 341, Lys 342, His 283 and Glu 284.

Item Type: Article
Keywords: LY2157299 Molecular docking Molecular simulation TGF-beta signaling pathway target Chemistry
Divisions:
Page Range: pp. 383-397
Journal or Publication Title: Chemical Methodologies
Journal Index: ISI
Volume: 3
Number: 3
Identification Number: https://doi.org/10.22034/chemm.2018.149646.1093
ISSN: 2645-7776
Depositing User: مهندس مهدی شریفی
URI: http://eprints.bmsu.ac.ir/id/eprint/2568

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