Publications (7)14.31 Total impact
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Article: 1,3,4-Thiadiazole and Its Derivatives: A Review on Recent Progress in Biological Activities.
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ABSTRACT: The 1,3,4-thiadiazole nucleus is one of the most important and well known heterocyclic nuclei, which is a common and integral feature of a variety of natural products and medicinal agents. Thiadiazole nucleus is present as a core structural component in an array of drug categories such as antimicrobial, anti-inflammatory, analgesic, antiepileptic, antiviral, antineoplastic and antitubercular agents etc. The broad and potent activity of thiadiazole and their derivatives has established them as pharmacologically significant scaffolds. In the present paper, an attempt has been made with recent research findings on this nucleus, to review the structural modifications on different thiadiazole derivatives for various pharmacological activities. © 2013 John Wiley & Sons A/S.Chemical Biology & Drug Design 03/2013; · 2.28 Impact Factor -
Article: Prediction of HIV-1 protease inhibitory activity of 4-hydroxy-5,6-dihydropyran-2-ones: QSAR study.
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ABSTRACT: Inhibition of human immunodeficiency virus 1 (HIV-1) protease is an important strategy for the treatment of HIV and acquired immune deficiency syndrome (AIDS). Therefore, HIV-1 protease inhibitory activity of dihydropyranone derivatives has been analyzed with different physico-chemical parameters. In the present work, QSAR studies were performed on a series of 4-hydroxy-5,6-dihydropyran-2-ones to explore the physico-chemical parameters responsible for their HIV-1 protease inhibitory activity. Physico-chemical parameters were calculated 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 selected best QSAR model was having correlation coefficient (R) = 0.875 and cross-validated squared correlation coefficient (Q²) = 0.707. The developed significant QSAR model indicates that hydrophobicity of whole molecule and the substituent present at sixth position of dihydropyranones play an important role in the HIV-1 protease inhibitory activities of 4-hydroxy-5,6-dihydropyran-2-ones.Journal of Enzyme Inhibition and Medicinal Chemistry 04/2011; 26(2):288-94. · 1.62 Impact Factor -
Article: Predicting anti-HIV activity of 1,3,4-thiazolidinone derivatives: 3D-QSAR approach.
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ABSTRACT: HIV-1 (human immunodeficiency virus type-1) is the pathogenic retrovirus and causative agent of AIDS. HIV-1 RT is one of the key enzymes in the duplication of HIV-1. Inhibitors of HIV-1 RT are classified as NNRTIs and NRTIs. NNRTIs bind to a region that is not associated with the active site of the enzyme. Within the NNRTIs category, there is a set of inhibitors commonly referred to as thiazolidinone derivatives. The present 3D-QSAR study attempts to explore the structural requirements of thiazolidinone derivatives for anti-HIV activity. Based on the structures and biodata of previous thiazolidinone analogs, 3D-QSAR studies have been performed with a training set consisting of 96 molecules, which resulted in two reliable computational models, CoMFA and CoMSIA with r(2) values of 0.931 and 0.972, standard error of estimation (SEE) of 0.173 and 0.089, and q(2) values of 0.663 and 0.784, respectively, with the number of partial least-squares (PLS) components being six. It is shown that the steric and electrostatic properties predicted by CoMFA contours and the hydrogen bond acceptor, hydrogen bond donor, and hydrophobic properties predicted by CoMSIA contours are related to anti-HIV activity. The predictive ability of the resultant model was evaluated using a test set comprising of 17 molecules and the predicted r(2) values of CoMFA and CoMSIA models were 0.861 and 0.958, respectively. These models are more significant guide to trace the features that really matter especially with respect to the design of novel compounds.European journal of medicinal chemistry 07/2008; 44(3):1180-7. · 3.27 Impact Factor -
Article: Prediction of caspase-3 inhibitory activity of 1,3-dioxo-4-methyl-2,3-dihydro-1h-pyrrolo[3,4-c] quinolines: QSAR study.
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ABSTRACT: Neurodegenerative disorders are consequences of progressive and irreversible loss of neurons due to unwanted apoptosis which involves caspases, a group of cysteine proteases that cleave other proteins and inactivate them. Among several different groups of caspase enzymes, caspases-3 plays a key role in apoptosis and are a therapeutic target for their inhibition. In pursuit of better caspase-3 inhibitors, a quantitative structure-activity relationship (QSAR) analysis was performed on a series of 1,3-dioxo-4-methyl-2,3-dihydro-1H-pyrrolo[3,4-c] quinolines as caspase-3 inhibitors using WIN CAChe 6.1 and Medicinal Chemistry Regression Machine. The best QSAR model was selected and validated by internal and external validation method. The values of statistical data are r = 0.955, F = 72.95, SEE = 0.397, q(2) = 0.885, S(PRESS) = 0.44. The present study reveals that when the conformational minimum energy is increased, and lowest unoccupied molecular orbital energy and highest occupied molecular orbital energy are decreased the biological activity can be increased. On the basis of a selected QSAR model, we designed a new series of 1,3-dioxo-4-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]quinolines compounds, calculated their caspases inhibitory activity and found that the designed compounds were more potent than the existing compounds.Journal of Enzyme Inhibition and Medicinal Chemistry 07/2008; 23(3):424-31. · 1.62 Impact Factor -
Article: High-performance thin layer chromatography method for estimation of conessine in herbal extract and pharmaceutical dosage formulations.
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ABSTRACT: A new, simple, sensitive, precise and robust high-performance thin layer chromatographic (HPTLC) method was developed for the estimation of conessine in herbal extracts and pharmaceutical dosage forms. Analysis of conessine was performed on TLC aluminium plates pre-coated with silica gel 60F-254 as stationary phase. Linear ascending development was carried out in twin trough glass chamber saturated with mobile phase consisting of toluene-ethylacetate-diethyl amine (6.5:2.5:1, v/v/v) at room temperature (25+/-2 degrees C). After derivatized the plate with modified Dragendroff's reagent, Camag TLC scanner III was used for spectrodensitometric scanning and analysis of the plate in absorbance mode at 520 nm. The system was found to give compact spots for conessine (Rf value of 0.82). The data for calibration plots showed good linear relationship with r2=0.9998 in the concentration range of 1-10 microg with respect to peak area. The present method was validated for precision and recovery. The limits of detection and quantification were determined. Statistical analysis of the data showed that the method is reproducible and selective for estimation of conessine.Journal of Pharmaceutical and Biomedical Analysis 02/2008; 46(2):391-4. · 2.97 Impact Factor -
Article: Predicting anti-HIV activity of PETT derivatives: CoMFA approach.
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ABSTRACT: HIV-1 (Human Immunodeficiency Virus Type-1) is the pathogenic retrovirus and causative agent of AIDS. HIV-1 RT is one of the key enzymes in the duplication of HIV-1. Inhibitors of HIV-1 RT are classified as NNRTIs and NRTIs. NNRTIs bind in a region not associated with the active site of the enzyme. Within the NNRTIs category, there is a set of inhibitors commonly referred to as phenyl ethyl thiazolyl thiourea (PETT) derivatives. The present 3D QSAR study attempts to explore the structural requirements of phenyl ethyl thiazolyl thiourea (PETT) derivatives for anti-HIV activity. Based on the structures and biodata of previous PETT analogs, 3D-QSAR (CoMFA) study has been performed with a training set consisting of 60 molecules, which resulted in a reliable computational model with q(2)=0.657, S(PRESS)=0.957, r(2)=0.938, and standard error of estimation (SEE)=0.270 with the number of partial least square (PLS) components being 5. It is shown that the steric and electrostatic properties predicted by CoMFA contours can be related to the anti-HIV activity. The predictive ability of the resultant model was evaluated using a test set comprised of 11 molecules and the predicted r(2)=0.893. This model is a more significant guide to trace the features that really matter especially with respect to the design of novel compounds.Bioorganic & Medicinal Chemistry Letters 05/2007; 17(8):2197-202. · 2.55 Impact Factor -
Article: THREE-DIMENSIONAL QSAR STUDY OF 2,4 - DISUBSTITUTED-PHENOXY ACETIC ACID DERIVATIVES AS A CRTh2 RECEPTOR ANTAGONIST: USING THE k-NEAREST NEIGHBOR METHOD
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ABSTRACT: In pursuit of better CRTh2 receptor antagonist agents, 3D- QSAR studies were performed on a series of 2,4 -disubstituted-phenoxy acetic acid derivatives. In this paper we report a novel three-dimensional QSAR approach, kNN-MFA, developed based on principles of the k-nearest neighbor method combined with various variable selection procedures. The kNN-MFA approach was used to generate models by all three different methods and predict the activity of test molecules through each of these models. The q2, pred_r2, Vn and k value of kNN-MFA with SW, SA & GA were (0.8392, 0.7059, 2/2 ) (0.6725, 0.6716, 2/4 ) and (0.6832, 0.6716, 2/4 ) although there are no common descriptors among these three methods, SW kNN-MFA method have better q2 (0.8392) and pred_r2 (0.7059) than other two methods, model validation correctly predicts activity 83.9% and 70.5% for the training and test set respectively. It uses 2 steric descriptors with 2 k nearest neighbor to evaluate activity of new molecule, So model generated by SA kNN-MFA are best model.
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Institutions
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2008–2011
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Dr. Harisingh Gour University
Sāgar, State of Madhya Pradesh, India
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