Qsar Modelling & Validation Of Pharmacophores With Reference To Their Anti-Cancer Activity Against Jak2 Receptor Using In Silico Drug Designing Tools

Research Article
Somenath Bhattacharya
DOI: 
xxx-xxxxx-xxxx
Subject: 
science
KeyWords: 
Cancer, Cucurbitacin derivatives, JAK2 receptor, JAK-STAT pathway, Docking, Preparation of Pharmacophores, Preparation of Scaffold molecules, Generation of QSAR model, Prediction of ADMET (Absorption, Distribution, Metabolism, Excretion & Toxicity) proper
Abstract: 

Cancer is abnormal cells division without control & is able to invade other tissues. Cancer cells can spread to other parts of the body through the blood or lymph systems. Major cancer therapy (basically lung colorectal, breast & prostate cancer) approaches that directly target receptor (JAK2). Cucurbitacin derivatives are class of biochemical compounds (highly oxidized tetracyclic triterpenoids) that some plants - members of the family cucurbitaceae, that includes the common pumpkins & gourds. In the last few years, cucurbitacin derivatives had been shown to inhibit proliferation & induced apoptosis utilizing a long array of in vitro & in vivo cancer cell models. The three-dimensional structure of a potential drug (ligand) on its possible target site is superimposed by docking. Docking programs operate by placing the ligand in the target area & then attempting to orientate the ligand so that its binding groups line up with the complementary groups of the target. Here, molecular docking, receptor-ligand interactions, binding energy calculations, pharmacophores modelling, pharmacophores-based screening, scaffolds designing, various molecular descriptors calculations & Quantitative structure activity relationship (QSAR) predictions were employed in a screening strategy to identify inhibitors for JAK2 receptor.