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Indore, India

Thakur S.,Shri Vaishnav Institute of Technology and Science | Thakur M.,Softvision College | Thakur A.,NITTTR
Journal of Physics: Conference Series | Year: 2014

In present study efforts have been made to analyze the role of different structural/topological and non-conventional physicochemical features on the X-ray absorption property wavelength of maximum absorption λm. Efforts are also made to compare the magnitude of various parameters for optimization of the features mainly responsible to characterize the wavelength of maximum absorbance λmin X-ray absorption. For the purpose multiple linear regression method is used and on the basis of regression and correlation value suitable model have been developed. © 2014, Institute of Physics Publishing. All rights reserved.

Ribonucleotide reductase subunit R2 regulates catalytic action of the enzyme to provide DNA synthesis material via reduction. It has been continuously investigated as anticancer drug target for design and discovery of its inhibitors. Present studies aim to design novel heterocyclic/aryl substituted and adamantyl added thiosemicarbazones out fitted with improved cell permeability and effective RNR inhibition. Design strategy renders significant use of virtual screening and molecular docking studies to converge search of selective molecules for synthesis and further experimental studies. Selected candidates were synthesized and evaluated in vitro for their RNR inhibitory activity (IC50, uM) on MCF-7 cells, breast cancer cell lines. Molecular docking results (docking scores) and experimental results (IC50, uM) were found to be correlated and in agreement. Structure-based and ligandbased studies of results substantiate regulative role of water molecules at catalytic site (H2O: 2057) as well as at RNR inhibitor binding site (H2O: 2023, 2047, 2060 and 2070). Admantyl group has testified constant spatial position in docked poses and involved in steric interactions with Cys271, Asp272, Phe237, Gly234 and Val238. Heterocyclic/aryl substitutions equally offered H-bonds with water molecules (H2O: 2028, 2054, 2061 and 2073) along with amino acids Ser264, Asp272, Tyr324 and Asn346. Present efforts to design new inhibitors incur new characteristics in RNR Inhibition. © 2015 Bentham Science Publishers.

Vindya N.G.,Vellore Institute of Technology | Sharma N.,Northeastern University | Yadav M.,Softvision College | Ethiraj K.R.,Vellore Institute of Technology
Current Topics in Medicinal Chemistry | Year: 2015

Tubulin has picked up great focus as a major target in drug discovery and consequently, tubulin inhibitors have pulling in a considerable attention as anticancer agents. Numerable naturally occurring agents have focused on tubulin system act as an imperative target of cancer chemotherapy. Substantial number of tubulin inhibitors has been discovered so far and these agents are classified as indicated by their interaction. They are colchicine site binder, vinca- alkaloid related drugs and those interacting with the Taxol binding site and functioning as stabilising agents. We review the recent advances in the advancement of tubulin interfering agents and will render the current trend in the improvement of tubulin inhibitors as anticancer agents. © 2015 Bentham Science Publishers.

Mamta T.,Softvision College | Suprajnya T.,Shree Vaishnav Institute of Technology and Science | Neelu M.,Government Rani Laxmi Bai PG College | Priyadarshini K.,Indore Institute of Science and Technology II | And 2 more authors.
Research Journal of Chemistry and Environment | Year: 2014

Present study aims to understand the application of 3 dimensional parameters in modeling of drug receptor interaction in reference to phenyl acridine derivatives and also efforts have been made to understand the role of volumetric properties in modeling of DNA binding affinity for the set of 21 phenyl acridine derivatives. To perform the same, various structural, topological, physicochemical, quantum, electrostatic and dimensional parameters are tested. Amongst those parameters, it is observed that the parameters responsible for refractive and volumetric properties of the molecule are playing the dominating role over the other parameters in characterizing the DNA binding affinity. Further analysis with quantum, electrostatic and dimensional parameters explore the application of electrostatic and dimensional parameters in modeling of DNA binding affinity with significant regression value.

Thakur A.,Rishiraj Institute of Technology | Thakur A.,Research and Development Division | Thakur M.,Softvision College | Agrawal N.,Mata Jija Bai Government PG College | Bhadoria S.,Central India Institute of Technology
Anti-Infective Agents in Medicinal Chemistry | Year: 2010

The work describes QSAR and SAR studies on the TIBO derivatives as non-nucleotide reverse transcriptase inhibitor of HIV-1 using the 2D-topological, physicochemical and hydrophobic parameters, indicator parameters along with the some 3D or quantum parameters. The set of TIBO derivatives chosen for the modeling is consists of 20 compounds. Application of multiple linear regression analysis indicated that a combination of adhoc molecular descriptors and the indicator parameters yielded a statistically significant model for the prediction of activity, log1/C (50% of Effective concentration for inhibition of reverse transcriptase-1 of HIV.). The final selection of a potential TIBO derivative as nonnucleotide reverse transcriptase inhibitor of HIV-1 is made by the quantum molecular modeling. © 2010 Bentham Science Publishers Ltd.

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