Sk Government College

Sīkar, India

Sk Government College

Sīkar, India
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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.


Sharma B.K.,Sk Government College | Yashwant Y.,Sk Government College | Yashwant Y.,Jaipur National University | Srivastava B.,Sk Government College | Srivastava B.,Jaipur National University
Asian Journal of Chemistry | Year: 2010

Met kinase inhibitory activity of pyrrolotriazine derivatives has been quantitatively analyzed in terms of Dragon descriptors using combinatorial protocol in multiple linear regression (CP-MLR). The study has provided a rational approach for the development of new pyrrolotriazine derivatives as Met kinase inhibitors. The descriptors identified in CP-MLR analysis have highlighted the role of atomic Sanderson's electronegativity in modified Burden eigen value (BELe4) and in respective lag of 2Dautocorrelation (GATS7e), 9th order self-returning walk count (SRW09), structural information content of 4th order neighbourhood symmetry (SIC4) and aromatic ratio (ARR) to explain the Met kinase inhibitory activity of pyrrolotriazine derivatives. Certain structural fragments (C-005 and N-069) and number of five membered rings (nR05) in molecular structures have also shown prevalence to optimize the Met kinase inhibitory activity of pyrrolotriazine derivatives. These guidelines may be used to develop new Met kinase inhibitors based on pyrrolotriazine scaffold.


Kalwania G.S.,Sk Government College | Chomal S.,Sk Government College | Choudhary S.,Sk Government College
Asian Journal of Chemistry | Year: 2011

An efficient method for synthesis of 4H-[1,4]-benzothiazines under solvent free conditions has been developed. The oxidative condensation of 2-aminobenzenethiols with β-diketones/β-ketoesters in presence of catalytic amount of hydrazine hydrate yields the 4H-[1,4]-benzothiazines. The reaction is accelerated by microwave irradiation under solvent free conditions in presence of an energy transfer agent DMF to get the product in high yield. The 2-aminobenzenethiazole required for the synthesis of 4H-[1,4]-benzothiazines are also obtained by a new method instead of presently used time consuming and low yielding method. The structure of the synthesized compounds has been characterized by IR, NMR, mass spectral studies and elemental analysis.


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.


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 | Pilania P.,Sk Government College | Singh P.,Sk Government College
Letters in Drug Design and Discovery | Year: 2011

The FLAP inhibitory activity of 2,2-bisaryl-bicycloheptane derivatives has been quantitatively analyzed in terms of Dragon descriptors. The derived QSAR models have provided rationales to explain the FLAP inhibitory activity of 2,2-bisaryl-bicycloheptane derivatives. The presence of quinolinylmethoxy substituent at R2-position in a molecular structure is a crucial feature for the FLAP inhibitory activity. The occurrence of R-CR-X type structural fragment (descriptor C-028) and higher number of sulfur atoms (descriptor nS) in a molecular structure are prevalent to rationalize the FLAP actions of bicycloheptane derivatives. The topological charge indices (descriptors GGI3, 3rd order Galvez topological charge index; and JGI4, 4th order Galvez mean topological charge index), path/walk ratio 2 (Randic's molecular shape descriptor PW2) and atomic polarizabilities at lag 2 (descriptor GATS2p, Geary autocorrelation of lag 2 weighted by atomic polarizabilities) are also important to explain the FLAP activity. The PLS analysis has also confirmed the dominance of information content of CP-MLR identified descriptors. Applicability domain analysis revealed that the suggested model matches the high quality parameters with good fitting power and the capability of assessing external data, and all of the compounds were within the applicability domain of the proposed models and were evaluated correctly. © 2011 Bentham Science Publishers Ltd.


PubMed | Sk Government College
Type: Journal Article | Journal: Indian journal of biochemistry & biophysics | Year: 2012

The antihistamine activity of N-(pyridin-4-yl)-(indol-3-yl) alkylamides has been analyzed using Fujita-Ban and Hansch approaches. The analyses have helped to ascertain the role of different substituents in explaining the antiallergic actions of these analogues. From both approaches it is revealed that the small size substituents at R and R2 and non-hydrogen bond acceptor substituent at R improve histamine antagonist activity of a compound. Likewise, a small incision such as -CH2CONH-serving as the spacer between pyridinyl and indolyl rings and a bigger substituent like 4-FBn at R1 are also desirable for inhibitory activity.


PubMed | SK Government College
Type: Journal Article | Journal: SAR and QSAR in environmental research | Year: 2010

The caspase-3 inhibition activity of isoquinoline-1,3,4-trione derivatives has been analysed with the topological and molecular features from 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 45 descriptors for modelling the activity. The study clearly suggested the role of rotatable bonds, mean information on the distance degree equality, radial centricity, bond and structural information content of five-order neighbourhood symmetry, atomic van der Waals volumes and the presence or absence of certain structural fragments to optimise the caspase-3 inhibitory activity of titled compounds. The models developed and the participating descriptors advocate that the substituent groups of the isoquinoline moiety hold scope for further modification in the optimization of the caspase-3 inhibitory activity. Analysis of these descriptors in partial least squares (PLS) highlighted their relative significance in modulating the biological response. The selected descriptors are enriched with information corresponding to the activity when compared to the remaining ones.


PubMed | Sk Government College
Type: Journal Article | Journal: Journal of enzyme inhibition and medicinal chemistry | Year: 2012

The cyclooxygenase-2 (COX-2) inhibitory activity of 2-(4-methylsulphonylphenyl)pyrimidine derivatives has been quantitatively analyzed in terms of Dragon descriptors. The derived QSAR models have provided rationales to explain the activity of titled derivatives. The descriptors (Me, Mp, GATS1p and GATS5p) identified in CP-MLR analysis have highlighted the role of atomic properties, such as Sanderson electronegativity and polarizability, to explain the inhibitory activity. Additionally, prevalence of aromatic ether functionality (descriptor nRORPh) and certain structural fragments (number of Me groups, C-001; number of H attached to heteroatom, H-050 and number of H attached to -C, H-051) in a molecular structure are helpful to rationalize the COX-2 inhibitory activity of pyrimidine derivatives. The partial least square (PLS) analysis has also confirmed the dominance of information content of CP-MLR-identified descriptors for modelling the activity.

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