3D QSAR studies on 1, 3, 4-thiadiazole derivatives: an approach to design novel anticonvulsants.
A three-dimensional quantitative structure-activity relationship (3D-QSAR) study was performed on a series of 1, 3, 4-thiadiazole derivatives reported as anticonvulsant employing self-organizing molecular field analysis (SOMFA) techniques to investigate the structural requirements for the design of novel anticonvulsant. The training set composed of twenty two 1, 3, 4-thiadiazole derivatives that exhibit a potent activity in MMS test while predictive power was evaluated using a test set of 7 molecules. Physicochemical determinants of binding, such as steric and electrostatic properties, were mapped onto the molecular structures of 1, 3, 4-thiadiazole in order to interpret graphically the SOMFA results in terms of master grids showing various field contributions. The present 3D-QSAR studies yielded stable and statistically robust models indicated by the moderate cross correlation coefficients which may prove to be a guideline for design of novel anticonvulsants.
Thareja
Suresh
S
University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh-160014, India.
Aggarwal
Saurabh
S
Verma
Abhilasha
A
Bhardwaj
Tilak Raj
TR
Kumar
Manoj
M
D000927:Anticonvulsants / Q000138:chemical synthesis / Q000737:chemistry*; D002627:Chemistry, Physical; D003198:Computer Simulation; D015195:Drug Design; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D055672:Static Electricity; D013237:Stereoisomerism; D013830:Thiadiazoles / Q000138:chemical synthesis / Q000737:chemistry*
D000927:Anticonvulsants; D013830:Thiadiazoles