Virtual screening, especially the structure-based virtual screening, has emerged as a reliable, cost-effective and time-saving technique for the discovery of lead compounds. Here, the basic ideas and computational tools for virtual screening have been briefly introduced, and emphasis is placed on aspects of recent development of docking-based virtual screening, scoring functions in molecular do...

To study the involvement of compounds stigmasterol and oleic acid isolated from marine sponge Aurora globostellata and docking against the Human Epidermal Growth Factor Receptor-2 in breast cancer. The comparative molecular docking was performed with the natural compounds from marine sponge and the synthetic drugs used in breast cancer treatment against the target HER2. The molecular docking an...

Herein, we report an environmentally friendly, rapid, and convenient one-pot ultrasound-promoted synthesis of 5-amino-2-(4-chlorophenyl)-7-substituted phenyl-8,8a-dihydro-7H-(1,3,4)thiadiazolo(3,2-α)pyrimidine-6-carbonitrile derivatives. The in-vitro anticancer activities of these compounds were evaluated against four human tumor cell lines. Among all the synthesized derivatives, compound 4i, w...

objective(s): alzheimer’s disease (ad) as progressive cognitive decline and the most common form of dementia is due to degeneration of the cholinergic neurons in the brain. therefore, administration of the acetylcholinesterase (ache) inhibitors such as donepezil is the first choice for treatment of the ad. in the present study, we focused on the synthesis and anti-cholinesterase evaluation of n...

Levofloxacin carboxamides with certain amino acids were prepared through an amide linkage to the acid (glycine, histidine, or serine). These subjected in silico molecular docking evaluation on
 
 DNA gyrase predict their antibacterial activity using GOLD suite. The binding affinities very significant and encouraged synthesis of suggested for intensive evaluation. also Swiss ADME softw...

Objective: The aim of the work was to develop effective methods for synthesis promising heterocyclic systems based on pyrrole and 1,2,4-triazole. In process realizing this aim, 10 new S-alkyl 4-(4-chlorophenyl)-5-(pyrrole-2-yl)-1,2,4-triazole-3-thiol derivatives were synthesized. Material Method: Chemical structures synthesized compounds characterized with elemental analysis, 1H-NMR, LC-MS tech...

Two series of farnesyltransferase (FTase) inhibitors were grouped and their antimalarial activities modeled by means of multivariate image analysis applied to quantitative structure-activity relationship (MIA-QSAR). A reliable model was achieved, with r for calibration, external prediction and leave-one-out cross-validation of 0.96, 0.87 and 0.83, respectively. Therefore, biological activities ...

In the present work, an easy and conventional method has been adopted for synthesis of novel quinoline alcohols in good yields. The structure synthesized compounds was analysed by FTIR, 1 H, 13C NMR. prepared were evaluated antibacterial activity against one Gram-positive bacteria, two Gram-negative bacteria. result showed moderate antimicrobial activities. Also, antioxidant capacities determin...