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...

Pharmacophore development, 3D-QSAR and docking studies were performed on twenty eight pyrrolotriazine derivatives as Aurora A kinase inhibitors. Five point pharmacophores with one hydrogen bond acceptor (A2), two hydrogen bond donor (D8, D11), one positive ionic (P15) and one aromatic ring (R17) as pharmacophoric features were developed. Amongst them the Pharmacophore hypothesis ADDPR.55 yielde...

3D QSAR analysis for the 21 molecules of 1,3,4-oxadiazoles was carried out by using k-Nearest Neighbor Molecular Field Analysis (kNN-MFA) combined with various selection procedures. 30 3D QSAR models were generated; one of these models was selected on the basis of q(2) and pred_r(2) values. The selected Model has training set of 17 molecules and test set of 4 molecules with validation (q(2)) an...

The urgent need of neuraminidase inhibitors (NI) has provided an impetus for understanding the structure requisite at molecular level. Our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. The main objective of present study is to develop selective NI, with least toxicity and dru...

Combretastatin A-4 (CA-4), its analogues and their excellent antitumoral and antivascular activities, have attracted considerable interest of medicinal chemists. In this article, a docking simulation was used to identify molecules having the same binding mode as the lead compound, and 3D-QSAR models had been built by using CoMFA based on docking. As a result, these studies indicated that the QS...

Comparative molecular field analysis (CoMFA) which is a three-dimensional quantitative structure activity relationship (3D-QSAR) technique was performed on 1,3,4-thiadiazole derivatives having anti-inflammatory activity. This study was performed using 28 compounds, in which the CoMFA model was developed using a training set of 25 compounds. Three compounds (selected at randomly served as a test...

An intriguing question in 3D-QSAR lies on which conformation(s) to use when generating molecular descriptors (MD) for correlation with bioactivity values. This is not a simple task because the bioactive conformation in molecule data sets is usually unknown and, therefore, optimized structures in a receptor-free environment are often used to generate the MD´s. In this case, a wrong conformationa...

Since the pioneering effort of Hansch and Fujita, quantitative structure-activity relationships (QSAR) have proved valuable in optimizing lead structures. Enriching classical 3D-QSAR analysis, which exploits the three-dimensional structure of ligands, with structural information of the target has helped to improve the interpretability of the derived models and to increase their predictive power...

Alignment-free, three dimensional structure–activity relationships (3D QSAR) of the antiproliferative potency of twenty-two glutarimide-containing compounds, taken from National Cancer Institute Developmental therapeutics Program database, toward eight representative human tumour cell lines are reported. The descriptors used in the QSAR study were derived from GRID molecular interaction fields....