Vishnukanth Mourya

Prediction of antiproliferative activity of some flavone derivatives: QSAR study.

Quantitative structure–activity relationship (QSAR) has been established for 32 oxime- and methyloxime-containing flavone and isoflavone derivatives having antiproliferative activity. Multiple linear regressions were used to generate the relationship between biological activity and calculated descriptors. Model with good statistical qualities was developed using the software VLIFE MDS 2.0. Validation of the model was done by cross-validation, randomization, and external test set prediction. On the basis of the QSAR model, we designed a new series of compounds and calculated the activity and found that the compounds were more potent than the existing compounds.Graphical AbstractQSAR studies of flavone and isoflavone derivatives. The negative coefficient of SdOi indicated that its increase is detrimental to antiproliferative activity. The positive coefficient of QMDMg showed that the magnitude of dipole is responsible for the activity.

QSAR study of 2,4-disubstituted phenoxyacetic acid derivatives as a CRTh2 receptor antagonists

In pursuit of better CRTh2 receptor antagonist agents, QSAR studies were performed on a series of 2,4-disubstituted phenoxyacetic acid derivatives. Stepwise multiple linear regression analysis was performed to derive QSAR models which were further evaluated for statistical significance and predictive power by internal and external validation. The best QSAR model was selected; having the correlation coefficient R = 0.904, standard error of estimation SEE = 0.456 and the cross validated squared correlation coefficient Q2 = 0.739. Predictive ability of the selected model was also confirmed by the leave one out cross validation method and by leave 33 % out Q2 = 0.688. The QSAR model indicates that the descriptors (logP, SI3, LM, and DVZ) play an important role in the CRTh2 receptor antagonist activities. Results of the present study may be useful in the designing of more potent 2,4-disubstituted phenoxyacetic acid derivatives as CRTh2 receptor antagonist agents.

Prediction of anti-HIV activity and cytotoxicity of pyrimidinyl and triazinyl amines: A QSAR study

A QSAR study on a series of pyrimidinyl and triazinyl amines was performed to explore the physico-chemical parameters responsible for their anti-HIV activity and cytotoxicity. Physico-chemical parameters were calculated using WIN CAChe 6.1. Stepwise multiple linear regression analysis was carried out to derive QSAR models which were further evaluated for statistical significance and predictive power by internal and external validation. The selected best QSAR models showed correlation coefficient R of 0.914 and 0.901, and cross-validated squared correlation coefficient Q2 of 0.685 and 0.691 for anti-HIV activity and cytotoxicity, respectively. The developed significant QSAR model indicates that hydrophobicity of the whole molecule plays an important role in the anti-HIV activity and cytotoxicity of pyrimidinyl and triazinyl amine derivatives. When hydrophobicity is increased, anti-HIV activity of the present series of compounds is decreased leading to high cytotoxicity.

Prediction of anti-HIV activity of imidoyl thioureas: QSAR approach

In pursuit of better anti-human immunodeficiency virus (HIV) agents, quantitative structure–activity relationship (QSAR) studies were performed on a series of imidoyl thiourea (ITU) derivatives using WIN CAChe 6.1. Stepwise multiple linear regression analysis was performed to derive QSAR models, which were further evaluated for statistical significance and predictive power by internal and external validation. The best QSAR model was selected, having correlation coefficient (R) of 0.844 and cross-validated squared correlation coefficient (Q2) of 0.617. The QSAR model reported herein providing interest insight in understanding the hydrophobic, electronic, and structural requirements of anti-HIV activity among the ITU derivatives. The results of the present study may be useful on the designing of more potent ITU analogs as anti-HIV agents.Graphical AbstractThe presence of -CH2- group at A is must for better anti-HIV activity.