MOLECULAR DOCKING ANALYSIS OF SESQUITERPENES WITH ANTI-APOPTOTIC PROTEIN (BCL-2 AND BCL-XL) AND PREDICTING THEIR PHYSICOCHEMICAL PROPERTIES
AbstractOne of the main causes of mortality around the globe is cancer. Cell division routes increase as cancer progresses, but planned cell death decreases. As a result, cancer is characterized by a variety of these failing systems. The present study used an in-silico approach to examine the ability of sesquiterpene lactones to inhibit the anti-apoptotic proteins Bcl-2 and Bcl-xl. Numerous Bcl-2 inhibitors are undergoing clinical studies. Using PyRx AutodockVina, the phytocompounds were further examined for their in-silico docking interactions. It is interesting to develop novel Bcl-2 inhibitors from phytocompounds such as Arctigenin, Arteminolide C, Gaillardin, Helenalin, and Ixerin D, which have binding affinity scores similar to obatoclax. Potential binding mechanisms within the receptor’s active sites were explored using molecular docking studies of all active substances into the binding sites of Bcl-2 and Bcl-xl, and the physiochemical properties of the phytocompounds were predicted according to Lipinski’s rule of five.
Article Information
28
3925-3934
2324 KB
336
English
IJPSR
Janavi Sosa, Vinit Shethia and Vasanti Suvarna *
Department of Pharmaceutical Chemistry and Quality Assurance, SVKM’s Dr. Bhanuben Nanavati College of Pharmacy, Mumbai, Maharashtra, India.
vasanti.suvarna@bncp.ac.in
27 December 2022
03 March 2023
29 May 2023
10.13040/IJPSR.0975-8232.14(8).3925-34
01 August 2023
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