DESIGN AND MOLECULAR DOCKING STUDIES OF SOME 1,3,4-THIADIAZOLE DERIVATIVES

In present investigation of some ethyl1-((5-amino-1, 3, 4-thiadiazol-2-yl) methyl) - 5 - ethyl-2, 6-dimethyl - 4 - phenyl-1, 4-dihydro pyridine-3-carboxylate are designed and docked active site of cavity 1# of open channel voltage gated calcium channel protein (3DVE). The compounds evaluated in silico (docking) to distinguish their hypothetical binding mode using the X-ray crystal structure of Ca2+/CAM-CaV2.2 IQ domain complex 3DVE obtained from protein data bank as target protein Respectively. In this docking studies carried out the comparative docking experiments of designed compounds with known calcium blockers Ethosuximide, gabapentine with dock score calculated -4.9318,-4.6489 respectively. Obtained results were evaluated in terms of dock score into the active site of receptor. One of the conformers of compound Cl 123(C1)and AN 123 (C15),CH=CH 123 (C6),Fur 123 (C9) found to have lowest dock scores-3.2496 and -3.1749 , -2.8439, - 2.6359 respectively and said to have more affinity for active site of Ca2+/CAM-CaV2.2 IQ domain complex receptor than other molecules. More the negative value of the energy of binding the better is affinity of the molecule to the receptor.