Dinesh Manvar

Synthesis, in vitro antitubercular activity and 3D-QSAR study of 1,4-dihydropyridines

In continuation of our research program on new antitubercular agents, this article is a report of the synthesis of 97 various symmetrical, unsymmetrical, and N-substituted 1,4-dihydropyridines. The synthesized molecules were tested for their activity against M. tuberculosisH37Rv strain with rifampin as the standard drug. The percentage inhibition was found in the range 3–93%. In an effort to understand the relationship between structure and activity, 3D-QSAR studies were also carried out on a subset that is representative of the molecules synthesized. For the generation of the QSAR models, a training set of 35 diverse molecules representing the synthesized molecules was utilized. The molecules were aligned using the atom-fit technique. The CoMFA and CoMSIA models generated on the molecules aligned by the atom-fit method show a correlation coefficient (r2) of 0.98 and 0.95 with cross-validated r2(q2) of 0.56 and 0.62, respectively. The 3D-QSAR models were externally validated against a test set of 19 molecules (aligned previously with the training set) for which the predictive

Synthesis and X-ray structure conformation of novel unsymmetrical 1,4-dihydropyridine

{r^{2} (r^{2}_{\rm pred})}

Synthesis and structural conformation studies of a potent unsymmetrical 1,4-dihydropyridine

is recorded as 0.74 and 0.69 for the CoMFA and CoMSIA models, respectively. The models were checked for chance correlation through y-scrambling. The QSAR models revealed the importance of the conformational flexibility of the substituents in antitubercular activity.

Synthesis, Characterization and Structural Conformation Studies of 2-Amino-3-ethoxycarbonyl-4-(4′-methoxy Phenyl)-4H-pyrano-[3,2-c]-chromene-6-methyl-5-one

In the title compound, C24H23NO5S, the pyran ring bearing the amino group adopts a flattened boat conformation. In the crystal structure, the molecules are linked by N-(HO)-O-... hydrogen bonds.

Synthesis and structural conformation of N-substituted 1,4-dihyropyridine derivatives

Methyl 2,6-dimethyl-5-(2-methylphenylcarbamoyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylate (3) was prepared by known Hantzch method and its structure was elucidated by X-ray diffraction method.

Synthesis and Crystal Structure of Pyrano-[3,2-c]-chromene Derivative

In the title compound, C14H11Cl2NO4, the dihedral angle between the two aromatic rings is 47.39 (13)degrees. The crystal packing is stabilized by C-H center dot center dot center dot O hydrogen bonds.