Structure-activity relationships of 46 P450 2A6 inhibitors were analyzed using the 3D-QSAR methodology. The analysis was carried out to confront the use of traditional steric and electrostatic fields with that of a number of fields reflecting conceptual DFT properties: electron density, HOMO, LUMO, and Fukui f- function as 3D fields. The most predictive models were obtained by combining the inf...

Malaria is a mosquito-borne lifethreatening disease. Though it is treatable but due to emerging resistance against well-known drugs like 8aminoquinolines and artemisinin analogs, it is urgent need to develop novel drugs for the treatment of malaria. In order to develop a new drug, imidazolopiperazine derivatives have been shown antimalarial efficacy against wild-type as well as drug resistant m...

Background/Aim: Therapy of diabetes mellitus type 2 includes drugs that act as inhibitors dipeptidyl peptidase 4 (DPP-4) enzyme. Several DPP-4 are marketed today and although they have favourable safety profile tolerability, show moderate activity in controlling glycaemia. The 3D quantitative structure-activity relationship (3D-QSAR) methodology was employed order to find pharmacophore responsi...

Infectious diseases such as malaria, leishmaniasis and a plethora of bacterial diseases have been and continue to be among the major problems for United States Military personnel deployed in disease endemic regions of the world. We currently employ computer-aided rational drug design and discovery methods to discover new and better drugs. Here, we compute the mathematical equation correlating t...

Histone deacetylase 2 is a promising target for drug intervention and its inhibitors are useful in treating cancer. QSAR (2D and 3D) studies were performed on a series of N-(2-Aminophenyl)-Benzamide derivatives using Cerius2 software (accelrys). QSAR study performed on 25 analogues of which 21 were used in the training set and the rest 4 considered for the test set. 2DQSAR study performed using...

2D and 3D QSAR studies were applied on a set of 28 diarylpyrimidine derivatives to model and understand their HIV-1 reverse transcriptase (RT) inhibitory activities. Special cares were taken to build our set of molecules according to their bioactive conformations which is crucial to elaborate good QSAR models. 2D QSAR was performed using the heuristic method in CODESSA which had led to a linear...

UNLABELLED BACKGROUND The discovery of clinically relevant inhibitors of HIV-RT for antiviral therapy has proven to be a challenging task. To identify novel and potent HIV-RT inhibitors, the quantitative structure-activity relationship (QSAR) approach became very useful and largely widespread technique forligand-based drug design. METHODS We perform the two- and three-dimensional (2D and 3...

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...

Naphthyridine compounds are important, because they exhibit various biological activities including anticancer, antimicrobial, and anti-inflammatory activity. Some naphthyridines have antimitotic effects or demonstrate anticancer activity by inhibiting topoisomerase II. These compounds have been investigated as potential anticancer agents, and several compounds are now part of clinical trials. ...