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Dhankar R.,Sardar Patel Mahavidyalaya | Rahatgaonkar A.M.,Institute of Science | Shukla R.,Central Drug Research Institute | Chorghade M.,Chorghade Enterprises | Tiwari A.,Linköping University
Medicinal Chemistry Research | Year: 2013

Simulation of virtually designed 20 compounds as COX-2 inhibitors using molecular modelling of protein-ligand interactions to predict drug structure-activity relationship was performed in this study. A synthetic route with a rational chemical approach to (E)-2-oxo-(thio)-4-substituted phenyl-6-styryl-1,2,3,4-tetrahydro-pyrimidine-5-caboxylic acid was designed and demonstrated. A comparative analysis of antimetabolite drug and corresponding metabolites (virtually designed compounds) provided a better understanding of rational drug design. COX-1(pdb entry: 1eqg) and COX-2(pdb entry: 6cox) enzymes docked with novel ligands were evaluated for binding energies. Lead optimization was performed by computational simulation: methoxy-substituted analogues displayed the highest negative ligand-protein-binding energies. These results prompted us to evaluate in vivo anti-inflammatory activity by carrageenan-induced paw oedema test in rats at a dose of 100 mg/kg. Ibuprofen was administered as standard drug. Lead compounds having significant activity were tested for in vitro cyclooxygenase isoenzyme inhibition assay and found to be more selective towards COX-2 as indicated by COX-2 selective index. The objective of our research is to accept the challenge of discovery of new drug. To ensure the desired target specificity and potency, bioavailability and lack of toxicity, our approach stems out lead generation from virtual screening to their synthesis and ends up with biological assays. © 2012 Springer Science+Business Media New York.


Dhankar R.P.,Sardar Patel Mahavidyalaya | Rahatgaonkar A.M.,Institute of Science | Chorghade M.S.,Chorghade Enterprises | Tiwari A.,Linköping University
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2012

2-oxo-4-phenyl-6-styryl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid (ADP) was complexed with acetates of Mn(II), Ni(II), Cu(II) and Zn(II). The structures of the ligand and its metal complexes were characterized by microanalysis, IR, NMR, UV-vis spectroscopy, magnetic susceptibility and TGA-DTA analyses. Octahedral and square planar geometries were suggested for the complexes in which the central metal ion coordinated with-O donors of ligand and acetate ions. Each ligand binds the metal using carboxylate oxygens. The ligand and complexes were evaluated for their antimicrobial activities against different species of pathogenic bacteria and fungi. The present novel pyrimidine containing complexes could constitute a new group of antibacterial and antifungal agents. © 2012 Elsevier B.V. All rights reserved.


Lanjewar K.,Institute of Science | Rahatgaonkar A.,Institute of Science | Chorghade M.,Chorghade Enterprises | Saraf B.,Institute of Science
Synthesis | Year: 2011

The convenient synthesis of a library of pyrimidine-isoxazoline hybrids in 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6])-water/ potassium hydroxide at ambient temperature has been accomplished. The ionic liquid [bmim][PF6], immiscible in water, can be easily recycled for reuse after separation of the products without any noticeable diminution in its activity. The protocol is rapid, the yields are good to excellent, and the method is facile. © Georg Thieme Verlag Stuttgart. New York.


Pathan N.B.,Institute of Science | Rahatgaonkar A.M.,Institute of Science | Chorghade M.S.,Chorghade Enterprises
Catalysis Communications | Year: 2011

A typical metal organic framework, [Cu3 (BTC)2(H 2O)3, BTC = 1,3,5-benzene tricarboxylate] has been used for the synthesis of pyrimidine-chalcones. We have explored a green synthesis of pyrimidine chalcones under Cu3(BTC)2 catalysis by Aldol condensation. Easy isolation of product, excellent yield, and recyclable catalyst makes this reaction eco-friendly. The technology was demonstrated to be applicable to the synthesis of a host of chemical hybrids. © 2011 Elsevier B.V. All rights reserved.


Gaidhane M.K.,Institute of Science | Rahatgaonkar A.M.,Institute of Science | Tiwari A.,Japan National Institute of Materials Science | Tiwari A.,Jiangsu University | Chorghade M.S.,Chorghade Enterprises
Journal of Inorganic and Organometallic Polymers and Materials | Year: 2011

Chemically modified chitosan incorporating amino quinoline was prepared by reacting 6-amino-2-chloroquinoline-3-carbaldehyde with chitosan; it was found to have high selective and chelating efficiency towards transition metal ions at pH 1-8. Enhanced adsorption capacity and strong affinity for Cu 2+ was observed as compared to Cd 2+, Ni 2+, and Co 2+ at 4-6 pH. This selectivity appeared to be independent of the size and the hardness of the ions. Potentiometric methods confirmed the order of selectivity which was independent of physical form of chitosan-amino-quinoline derivative (CAQ). CAQ was chemically synthesized and characterized by 1HNMR, 13CNMR, and FTIR techniques. 1HNMR results suggested a degree of substitution (DS) ranging from 14.6 to 95.2%. The adsorption capacity, ion selectivity of CAQ and antimicrobial activity against Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa, and Candida albicans were investigated. Our results prompted us to further investigate the utility of CAQ as a green depolluting agent. The new chitosan-amino-quinoline derivative showed elevated potential as a good adsorbent, depolluting agent having selective memory for metal ions, and could be utilized especially for ion sequestration and solvent extraction. © 2010 Springer Science+Business Media, LLC.


Pathan N.B.,Institute of Science | Rahatgaonkar A.M.,Institute of Science | Chorghade M.S.,Chorghade Enterprises
Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry | Year: 2012

A mechanistic study of steroselective bio-reduction of chalcones and β-diketones to their corresponding hydroxy derivatives with an effective and versatile biocatalyst i.e. Saccharomyces cerevisiae (Baker's yeast) in different biphasic solvents systems have been carried out. Maximum bioreduction was observed in pet. ether-water (60% v/v), chloroformwater (60% v/v) for compound (R)-3-(5-chloro-2-hydroxyphenyl)-3-hydroxyl-1-phenylpropane-1-one 2a and (R)-3-(5- methyl-2-hydroxyphenyl)-3-hydroxyl-1-phenylpropane-1-one 2b, respectively while ethanol-water (80%v/v) for 4-chloro-2-((R, E)-1-hydroxy-3-phenyl allyl) phenol 4a. These biphasic systems are instrumental in integrating bioconversion and product recovery in a single system and shifting the chemical equilibrium to enhance yield and selectivity.


The chemical enterprise has undergone unprecedented changes due to mergers, acquisitions, loss of patent protection: a paucity of new products has created an "innovation deficit". Rapidly increasing pace of regulatory reform allied with the necessity of effecting drastic cost-reductions have resulted in strategic paradigm shifts. The signing of the GATT accords has also paved the way for collaborations in numerous areas of science. We will explore how we obtained mutual benefits by eliminating current challenges via sophisticated technology, strategic collaboration, global commerce and refined logistics. We have operated several businesses in the USA and abroad. Innovation is global and scientists should not hesitate to accept overseas assignments. It is important to adjust to certain cultural parameters but the adventure is well worth the risk. New opportunities exist for chemists in business development, regulatory affairs, project management, and strategic alliances. © 2014 American Chemical Society.

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