Vijay H. Masand

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In the present study, we have carried out extensive General Unrestricted Structure-Activity Relationships, conventional 3D-Quantitative Structure-Activity Relationships, and CoMFA analyses of synthetic prodiginines displaying moderate to high activities against Plasmodium Falciperum. 2D and 3D descriptors, various statistical parameters viz. R(2),(More)
In present work, 53 synthetic prodiginines were selected to establish thriving CoMSIA (Comparative Molecular Similarity Indices Analysis) model to explore the structural features influencing their anti-malarial activity. POM (Petra/Osiris/Molinspiration) was carried out to get insight into requirements that can lead to the improvement of the activity of(More)
Quantitative Structure–Activity Relationship not only provides guidelines regarding structural features responsible for biological activity but it can be used also for prediction of desired activity prior to synthesis of untested chemicals. Therefore, an appropriate validation of any QSAR is of utmost importance to judge its external predictive ability.(More)
In the present study, sixty phosphoramidate and phosphorothioamidate analogues of amiprophos methyl (APM) previously reported as potential antimalarial agents were selected to build GA-MLR QSAR models to determine the features that govern the antimalarial activity. In addition, field similarity analysis was performed to determine the molecular fields that(More)
Tautomerism is an important aspect associated with a variety of pharmacologically and biologically active compounds. It is a challenge to account for tautomerism in computer-aided drug designing (CADD). The estimations and calculations of many physico-chemical properties and theoretical descriptors of the molecules are sensitive to tautomerism. In this(More)
In order to find a thriving quantitative structure-activity relationship for antitrypanosomal activities (against Trypanosma brucei rhodesiense) of polyphenols that belong to different structural groups, multiple linear regression (MLR) and artificial neural networks (ANN) were employed. The analysis was performed on two different-sized training sets (59%(More)
Synthesis and evaluation of the bioactivity of spiroheterocycles (STC) against Trypanosoma cruzi are described. Selectivity indices were improved for two compounds versus the leads 17 and 20, the spiro-thiochromanone (STC) derivatives 17–26, thus increasing the therapeutic interest of our family. As our previous studies conducted on the structure of(More)
In the present study, predictive quantitative structure - activity relationship (QSAR) models for anti-malarial activity of 4-aminoquinolines have been developed. CORAL, which is freely available on internet (http://www.insilico.eu/coral), has been used as a tool of QSAR analysis to establish statistically robust QSAR model of anti-malarial activity of(More)
A series of 18 new 3,4-disubstituted-isothiochromeno[3,4-e][1,2]oxazines 28–45 has been obtained from the 3′,4′-di-substituted-4′H-spiro[isothiochromene-3,5′-isoxazol]-4(1H)-ones 10–27 in refluxing HCl acid/ethanol. A series of 15/18 compounds 28–45 was selected by the National Cancer Institute (NCI, Bethesda, USA) and were evaluated against a full panel of(More)
In the present study, we have carried out extensive GUSAR and conventional 3D QSAR analyses of 49 synthetic prodiginines possessing moderate to high activities against multi drug resistant strain of Plasmodium falciparum. 2D and 3D descriptors, various statistical parameters, viz. R 2, R adj 2 , standard error, Y-randomization, etc., were checked to build(More)