Vivek Kumar Vyas

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Major goal of structural biology involve formation of protein-ligand complexes; in which the protein molecules act energetically in the course of binding. Therefore, perceptive of protein-ligand interaction will be very important for structure based drug design. Lack of knowledge of 3D structures has hindered efforts to understand the binding specificities(More)
Dihydroorotate dehydrogenase (DHODH) is a central enzyme of pyrimidine biosynthesis which catalyzes oxidation of dihydroorotate (DHO) to orotate (ORO). DHODH inhibitors are considered as promising targets for the development of antiproliferative, antiparasitic, and immunosuppressive drugs. The best 2D QSAR model for the prediction of human dihydroorotate(More)
Anaplastic lymphoma kinase (ALK) is involved in many signaling mechanisms that lead to cell-cycle progression; overexpression of ALK has been found in many types of cancers. ALK is a recognized target for the development of small-molecule inhibitors for the treatment of cancer. In this study, a diverse set of 71 ALK inhibitors were aligned by three(More)
Isocitrate lyase (ICL) is one of the most important targets in the treatment of Mycobacterium tuberculosis. In this study a diverse set of 2-benzanilide derivatives were aligned by two different methods for CoMFA, CoMSIA, and HQSAR analysis. The best CoMFA model was obtained with the internal validation value (q 2) of 0.730 and conventional coefficient (r(More)
Malaria is currently one of the world’s most severe endemic diseases, responsible for majority of morbidity and mortality. A large number of drugs are available for its treatment; however, the development of resistance has become more widespread with most of the frontline drug therapies. Inhibitors of PfDHODH have proven efficacy for the treatment of(More)
BACKGROUND Apoptosis is known as programmed cell death that plays an important role in tumor biology. METHODS In this study, apoptosis-inducing activity is predicted by using a QSAR modeling approach for a series of 4-anilinoquinozaline derivatives. 2D-QSAR model for the prediction of apoptosis-inducing activity was obtained by applying multiple linear(More)
In this study, 3D QSAR (CoMFA and CoMSIA) analysis was performed on 4H-chromen-1,2,3,4-tetrahydropyrimidine-5-carboxylate derivatives as potential anti-mycobacterial agents. ‘Distill’ function in SYBYL X 1.2 was used for alignment of the molecules. The best CoMFA and CoMSIA models were obtained for the training set compounds with leave-one-out correlation(More)
Protein kinase B (PKB) is considered as a key mediator of proliferation and survival pathways, which involved in the development of several human cancers. PKB is a recognized target for the development of small-molecule inhibitors for the treatment of cancer. In this study a diverse set of 73 PKBβ inhibitors were aligned by three different methods(More)
c-Met kinase is a recognized target for the development of small-molecule inhibitors for the treatment of cancer. In this study, a diverse set of 74 c-Met kinase inhibitors consisted of 6,7-disubstituted-4-phenoxyquinoline derivatives were used for CoMFA and CoMSIA (3D QSAR). 3D QSAR models were obtained using rigid body (Distill) alignment of training and(More)
β-Arrestins are well-known negative regulators of G-protein-coupled receptors (GPCRs) signaling. The present study is aimed to build human β-arrestins 3D structures by homology modeling followed by identification and characterization of binding sites and there by assessing druggability of the proteins. Based upon BLAST results, bovine β-arrestin (PDB(More)
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