Lung Cancer is the topmost death causing
cancer and results from smoking, air pollution, cigar, exposure to
asbestos or
radon-like substances, and genetic factors. The cases of
Lung Cancer in south Asian developing nations are being seen most due to heavy pollution and unbalanced lifestyle and putting a considerable burden on healthcare systems. The Food and Drug Administration of the USA has approved almost 100 drugs against SCLC and NSLC and a few drugs that are given to minimise the side effect of anticancer drugs. However, the drugs are shown to be resistant at significantly higher stages and non-affective on cancerous cells and have long-term side effects due to designing the
drug by keeping one
protein/gene target while designing or repurposing the drugs. In this study, we have taken five main
lung cancer protein targets-
Nerve growth factor protein (1SG1), Apoptosis inhibitor
survivin (1XOX),
Heat shock protein (3IUC),
Protein tyrosine phosphate (3ZM3),
Aldo-keto reductase (4XZL) and screened the complete prepared
Drug Bank library of 155888 compounds and identified
Variolin B (DB08694) as a multitargeted inhibitor against
lung cancer using HTVS, SP and XP sampling algorithms followed by MM\GBSA calculation to sort the best pose.
Variolin B is a natural marine antitumor and
antiviral compound, so we analysed the ADMET properties and interaction patterns and then simulated all five P-L complexes for 100 ns in water using the NPT ensemble to check its selves against
lung cancer. The docking results, ADMET and fingerprints have shown a good performance, and RMSD and RMSF results were with least deviation and fluctuations (<2Å) and produced a huge contact with other residues making the complex stable. The complexes initially fluctuated and deviated due to changes in the solute medium and sudden heat and stabilise after a few ns. However, extensive experimental validation is required before human use.Communicated by Ramaswamy H. Sarma.