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Spectroscopic (FT-IR, FT-Raman) investigations, quantum chemical calculations, ADMET and molecular docking studies of phloretin with B-RAF inhibitor

M. Govindammal, M. Prasath, and M. Selvapandiyan

Department of Physics, Periyar University PG Extension Centre, Dharmapuri, India

 

E-mail: sanprasath2006@gmail.com

Received: 8 December 2020  Accepted: 24 February 2021

Abstract:

The Phloretin molecule is chemically known as 3-(4-hydroxyphenyl)-1-(2, 4, 6-trihydroxyphenyl) propan-1-one (4H6TP), which was optimized by utilizing B3LYP functional employing 6-311++G(d,p) level of theory. The optimized geometrical parameters such as bond length and bond angle were obtained from 4H6TP by utilizing Gaussian 09W program. Additionally, the ground-state HOMO and the first excited state LUMO energy gap show charge transfer within the molecule. Molecular electrostatic potential (MEP) map is useful in finding the reactive site and physiochemical properties of the title compound. Fukui function, Mulliken population and natural bonding orbital (NBO) were done to describe the reactive site of the title compound. To enhance the quality control of drugs; absorption, distribution, metabolism, excretion and toxicity of 4H6TP were predicted by using computational approaches. A molecular docking study of 4H6TP was carried out and docked effectively in the binding site of B-RAF inhibitor. Computational approaches additionally predict that this molecule possesses great solubility, pharmacokinetic properties and target accuracy. Phloretin molecule also obeys the Lipinski’s rule of five, which makes it a promising compound to scrutinize its potential for use against anti-non-small cell lung cancer.

Keywords: NSCLC; B-RAF inhibitor; Druglikeness; NBO and docking evaluation

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-021-01576-0

 

Chemical Papers 75 (8) 3771–3785 (2021)

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