Vema Aparna

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Virtual Screening (VS) is a computational technique that allows selection and ranking of possible hits from a library of compounds. We have carried out VS on 128 selected EGFR kinase inhibitors with GOLD and LigandFit. From the experimental crystal structure of the erlotinib-EGFR complex, three key hydrogen bonds were identified as responsible for anchoring(More)
Three dimensional quantitative structure-activity relationship (3D-QSAR) studies were carried out on deoxythymidine monophosphate (dTMP) derivatives inhibiting thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis. Molecular field analysis (MFA) models with three different alignment techniques, namely, least squares, pharmacophore based and(More)
A comparative molecular similarity indices analysis (CoMSIA) of a set of 29 imidazolyl and N-pyrrolyl heptenoates have been performed to find out the structural requirements for 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR) inhibitory activity. The HMG like side chain, a common moiety of statins, was used to align the molecules. The results guide to(More)
Molecular dynamics (MD) simulations were carried out for inducible nitric oxide synthase (iNOS) and endothelial nitric oxide synthase (eNOS) isoforms complexed with substrate (L-arginine) and the iNOS specific inhibitor GW 273629, 2 for a time period of 1.2ns. The simulations were compared both within and across the isoforms. iNOS specificity of inhibitor 2(More)
Fatty acids have gained therapeutic attention because of their nutritional and health implications. The potentialities of different fatty acids as PLA2 binders have been analysed using molecular docking studies. Among the 46 fatty acids selected for docking studies, erucic acid and linoleic acid gave the highest glide scores. The earlier reported palmitic(More)
We present a computational investigation of binding affinity of different types of drugs with chitin nanocarriers. Understanding the chitn polymer-drug interaction is important to design and optimize the chitin based drug delivery systems. The binding affinity of three different types of anti-bacterial drugs Ethionamide (ETA) Methacycline (MET) and(More)
The World Cancer Report 2014 shows that cancer is a leading cause of death globally, and cancer related death is likely to go up by about 70 % in the next two decades. Among several target receptors of cancer, histone deacetylases are the promising therapeutic target for many cancers. The current study deals with a primary goal of identification of novel(More)
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