Virtual screening and molecular dynamic simulations of the antimalarial derivatives of 2-anilino 4-amino substituted quinazolines docked against a -DHODH protein target.

Background: The processes of drug development and validation are too expensive to be subjected to experimental trial and errors. Hence, the use of the insilico approach becomes imperative. To this effect, the drug-likeness and pharmacokinetic properties of the ten (10) previously designed derivatives of 2-anilino 4-amino substituted quinazolines were carried out.

Application of QSAR Method in the Design of Enhanced Antimalarial Derivatives of Azetidine-2-carbonitriles, their Molecular Docking, Drug-likeness, and SwissADME Properties.

The resistance of the P. falciparum strain to some of the antimalarial drugs has been a dominant dilemma facing the treatment of this fetid disease. This necessitates the detection and development of new antimalarial agents targeting the P.

Molecular modeling and design of some β-amino alcohol grafted 1,4,5-trisubstituted 1,2,3-triazoles derivatives against chloroquine sensitive, 3D7 strain of .

Resistance nature of () to the most effective antimalarial drug, Artemisinin, intimidate the global goal of total eradication of malarial. In an attempt to overcome this challenge, the research was aimed at designing derivatives of β-amino alcohol grafted 1,4,5-trisubstituted 1,2,3-triazoles with improve activity against the through structural modifications of the most active compound (design template), and their activity determined using the developed theoretical predictive model. To achieve this, the geometries were optimized via density functional theory (DFT) using B3LYP/6-31G basis set to generate molecular descriptors for model development.

Theoretical design of novel antimalarial agents against strain, Dd through the QSAR modeling of synthesized 2'-substituted triclosan derivatives.

In an attempt to design compounds with higher antimalarial activities, quantitative structure-activity relationship (QSAR) technique was utilized in the development of a molecular model for some synthesized 2'-substituted triclosan derivatives through a hybrid of the GA-MLR method. The model was found to have excellent statistical parameters (R = 0.8919, R = 0.