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Docking analysis of a series of cytochrome P-450(14) alpha DM inhibiting azole antifungals.
The proposed active orientation model of azole antifungals could be useful for the rational design of more potent inhibitors and is in consistent with the biological activity of these compounds. Expand
3D-QSAR CoMFA and CoMSIA on protein tyrosine phosphatase 1B inhibitors.
3D-QSAR and molecular modeling was performed on a series of benzofuran/benzothiophene biphenyls as protein tyrosine phosphatase 1B (PTP 1B) inhibitors with anti-hyperglycemic activity, showing high level of compatibility with the active site of P TP 1B enzyme. Expand
Molecular modeling of protein tyrosine phosphatase 1B (PTP 1B) inhibitors.
The sulfonate and tetrazole functional groups have been identified as effective monoanionic biosteres of phosphate group and biphenyl ring system due to its favorable interactions with Glu115, Lys116, Lys120 residues of PTP 1B found to be more suitable aromatic functionality than naphthalene ring system for benzylic alpha,alpha-diflluoro phosphate and its biostEres. Expand
Development of Pharmacophore Alignment Models as Input for Comparative Molecular Field Analysis of a Diverse Set of Azole Antifungal Agents
In an effort to develop a ligand-binding model for the cytochrome P-45014αDM receptor, a pharmacophore mapping program (Apex-3D) was used to search structural features that are common to ligands that exhibit moderate to high antifungal activity. Expand
A proposed common spatial pharmacophore and the corresponding active conformations of some peptide leukotriene receptor antagonists
A common biophore model is proposed from the Apex-3D analysis which may be useful in designing new pLT antagonists, and the structure-activity relationships were assessed by using the 3D-QSAR model. Expand
Novel curcumin analogs targeting TNF-induced NF-kappaB activation and proliferation in human leukemic KBM-5 cells.
Copper(II) conjugates of all synthesized ligands were prepared and structurally characterized as well as evaluated for their potential of inhibiting TNF-induced NF-kappaB activation and proliferation in human leukemic KBM-5 cells wherein compound 13 was found to be more potent than curcumin. Expand
Inhibitory activity and mode of action of diaminodiphenylsulfone in cell-free folate-synthesizing systems prepared from Mycobacterium lufu and Mycobacterium leprae. A comparison.
Mode of action studies seem to indicate that the observed high sensitivity of M. lufu and M. leprae as compared to E. coli can be solely attributed to a high affinity for the dihydropteroic acid synthetase. Expand
Pharmacophore generation and atom-based 3D-QSAR of novel 2-(4-methylsulfonylphenyl)pyrimidines as COX-2 inhibitors
The results of ligand-based pharmacophore hypothesis and atom-based 3D-QSAR give detailed structural insights as well as highlights important binding features of novel 2-(4-methylsulfonylphenyl)pyrimidine derivatives as COX-2 inhibitors which can provide guidance for the rational design of novel potent COX -2 inhibitors. Expand
Microwave assisted synthesis of potential anti infective and anticonvulsant thiosemicarbazones.
1,2,4-triazole nucleus is therapeutically interesting drug candidate as anti-inflammatory ,anti-infective and CNS stimulant. Heteroaryl semicarbazones and thiosemicarbazone have emerged asExpand
3D-QSAR of histone deacetylase inhibitors: hydroxamate analogues.
Comparative molecular field analysis and comparative molecular similarity indices analysis were employed to study three-dimensional quantitative structure-activity relationships (3D-QSARs) and exhibited good external predictivity as compared to that of CoMSIA models. Expand