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Bioinformation. 2019 Feb 28;15(2):139-150. doi: 10.6026/97320630015139. eCollection 2019.

Design of PD-L1 inhibitors for lung cancer.

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In silico Research Laboratory, Eminent Biosciences, Mahalakshmi Nagar,Indore 452010,Madhya Pradesh,India.
Bioinformatics Research Laboratory,LeGene Biosciences Pvt Ltd., Mahalakshmi Nagar,Indore 452010,Madhya Pradesh,India.
Computer Aided Drug Designing and Molecular Modeling Lab, Department of Bioinformatics, Alagappa University, Karaikudi 630 003, Tamil Nadu, India.


The progression of lung cancer is associated with inactivation of programmed cell death protein 1, abbreviated as PD- 1 which regulates the suppression of the body's immune system by suppressing T- cell inflammatory activity and is responsible for preventing cancer cell growth. It is of interest to identify inhibitors for PD-L1 dimeric structure through molecular docking and virtual screening. The virtual screened compound XGIQBUNWFCCMAS-UHFFFAOYSA-N (PubChem CID: 127263272) displays a high affinity with the target protein. ADMET analysis and cytotoxicity studies further add weight to this compound as a potential inhibitor of PD-L1. The established compound BMS-202 still shows the high re-rank score, but the virtual screened drug possesses a better ADMET profile with a higher intestinal absorption value and lower toxicity.


ADMET; Cytotoxicity studies; Lung cancer; Molecular docking; PD-L1 inhibitors; Virtual screening

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