3D QSAR Studies of 1,3,4-oxadiazole derivatives as antimycobacterial agents

3d qsar studies of 1,3,4-oxadiazole derivatives as antimycobacterial agents

recently several 1,3,4-oxadiazole derivatives were identified as potentially active antimycobacterial agents. various 5-aryl-2-thio-1,3,4-oxadiazoles have been reported having good antimycobacterial activity against mycobacterium tuberculosis h37rv (atcc 27294). in this paper we report 3d qsar studies for the 41 molecules of 1,3,4-oxadiazoles by using k-nearest neighbor molecular field analysis...

Synthesis and Molecular Modeling of Novel Pyrrolyl Oxadiazole Derivatives as Antimycobacterial Agents

3D-QSAR studies on fluroquinolones derivatives as inhibitors for tuberculosis

A quantitative structure activity relationship (QSAR) study was performed on the fluroquinolones known to have anti-tuberculosis activity. The 3D-QSAR models were generated using stepwise variable selection of the four methods - multiple regression (MR), partial least square regression (PLSR), principal component regression (PCR) and artificial neural networks (kNN-MFA). The statistical result ...

3D QSAR Based Study of Potent Growth Inhibitors of Terpenes as Antimycobacterial Agents

The comparative molecular field analysis (CoMFA) based on three dimensional quantitative structure–activity relationship (3D-QSAR) studies were carried out employing, natural terpenes as potent antimycobacterial agents. The best prediction were obtained with a CoMFA standard model (q2 = 0.569, r2 = 0.999) using steric, electrostatic, hydrophobic and hydrogen bond donor fields. In the current st...

QSAR and Molecular Docking Studies of Oxadiazole-Ligated Pyrrole Derivatives as Enoyl-ACP (CoA) Reductase Inhibitors

A quantitative structure-activity relationship model was developed on a series of compounds containing oxadiazole-ligated pyrrole pharmacophore to identify key structural fragments required for anti-tubercular activity. Two-dimensional (2D) and three-dimensional (3D) QSAR studies were performed using multiple linear regression (MLR) analysis and k-nearest neighbour molecular field analysis (kNN...