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Lachhmangarh Sīkar, India

Two novel series of potent and selective matrix metalloproteinase (MMP) inhibitors, involving unique binding mode at the active site and not interacting with the catalytic zinc, were collectively investigated to quantify their inhibition actions in relation with chemometric descriptors. Significant correlations, between their MMP13 inhibition activity and 2D-descriptors, were obtained through the combinatorial protocol in multiple linear regression (CP-MLR) computational procedure. The derived bi-variant models, validated internally and externally, were able to account for 86.5% of variance in the observed MMP13 inhibition activities. The filtered descriptors, from CP-MLR, satisfactorily explained the biological phenomenon under investigation. However the descriptors, MPC10, N-075 and C-030 accounting, respectively, for molecular path (bond) count of order 10, the structural fragments CH-N-CH and N-CH-N of aromatic ring remained prime to address the MMP13 inhibition actions of the compounds. From the highest significant correlations, it appeared that the higher value of MPC10 and absence of these aromatic ring fragments, are conducive in further improvement of MMP13 inhibition activity of a compound. The partial least squares (PLS) analysis has further confirmed the dominance of the identified descriptors. In the analysis, two-components remained optimum for these descriptors which are able to explain 89.3% of variances. Applicability domain (AD) analysis revealed that the suggested models have acceptable predictability. All the compounds remained within the AD of the proposed models and were evaluated correctly. Based on the inferences drawn from the study, some new analogues were suggested for further exploration. Their predicted MMP13 inhibition activities were much higher than the highest active congener of the original series. © 2014 Bentham Science Publishers.

Sharma B.K.,Sk Government College | Yashwant,Jaipur National University
Asian Journal of Chemistry | Year: 2011

The MCF-7 breast cancer cell line inhibitory activity of benzothiazole derivatives has been quantitatively analyzed in terms of Dragon descriptors using CP-MLR. The analysis has provided a rational approach for the development of new benzothiazole derivatives as MCF-7 breast cancer cell line inhibitors. The descriptors identified in CP-MLR analysis have highlighted the role of atomic properties in respective lag of 2D-autocorrelations (MATS5p) and modified burden eigenvalues (BELe3, BELe6, BEHm3 and BELp2), maximal electrotopological positive variation (MAXDP), information content index of 2nd order neighborhood symmetry (IC2) and the 9th order Galvez topological charge (GGI9) to explain the MCF-7 breast cancer cell line inhibitory actions of benzothiazole derivatives. Thus, the descriptors identified for rationalizing the activity give avenues to modulate the structure to a desirable biological end point.

Kalwania G.S.,Sk Government College | Bajroliya S.,Sk Government College
Asian Journal of Chemistry | Year: 2015

Manganese(II) and cobalt(II) metal complexes have been synthesized with newly synthesized Schiff bases derived from 8-formyl-7-hydroxy-4-methylcoumarin and 3-substituted 4-amino-5-mercapto-1,2,4-triazole by microwave irradiation method as well as conventional method. Reaction achieved by microwave irradiation technique, require drastically reduced reaction time and provide high yield with improved selectivity as compared to conventional method. The synthesized compounds were characterized by elemental analysis, spectral studies, magnetic measurements and thermal studies. The elemental analysis were clearly indicated that ML·2H2O type complexes have 1:1 stoichiometry (M = metal, L = ligand). All the Mn(II) and Co(II) complexes were stable at room temperature, non-hygroscopic, insoluble in water and all of them were polymeric in nature. The synthesized Schiff bases and their metal complexes screened for antimicrobial activities against selected bacteria and fungi.

Sharma B.K.,Sk Government College | Singh P.,Sk Government College | Sarbhai K.,Sk Government College | Prabhakar Y.S.,CSIR - Central Electrochemical Research Institute
SAR and QSAR in Environmental Research | Year: 2010

The serotonin 5-HT6 binding affinity of indolyl- and piperidinyl-sulphonamide derivatives has been analysed with topological and molecular features with DRAGON software. Analysis of the structural features in conjunction with the biological endpoints in combinatorial protocol in multiple linear regression (CP-MLR) led to the identification of 25 descriptors for modelling the activity. The study clearly suggested the role of an average Randic-type eigenvector-based index from adjacency matrix, VRA2, number of secondary aliphatic amines, nNHR, the sum of the topological distance between N and O, T(N···O), ring tertiary carbon atoms, nCrHR, and CH2RX type fragment, C-006, in a molecular structure to optimize the 5-HT6 binding affinities of titled compounds. The PLS analysis confirmed the dominance of information content of CP-MLR identified descriptors for modelling the activity when compared with those of leftover ones. © 2010 Taylor & Francis.

Kalwania G.S.,Sk Government College | Rajiv M.,Sk Government College | Radhey S.,Sk Government College | Mathur P.,Gramin Mahila Mahavidayala
Asian Journal of Chemistry | Year: 2011

The method of adsorption of N-p-bromophenylthiobenzohydroxamic acid vanadium(V) complex on microcrystalline naphthalene followed by a solid-liquid separation is described for the trace analysis of vanadium. This complex is stable in naphthalene dimethyl formamide solution. The absorbance has showed a linear relationship to the concentration of vanadium in the range 7-150 μg per 10 mL of dimethyl formamide. The molar absorptivity and sensitivity have been found to be 2.6 7 × 10 4 L mol -1 cm -1 and 0.01346 μg cm -2, respectively for the absorbance of 0.001 with a standard deviation of 0.17 %.

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