An effective method of synthesis thiazolo[3,2-a]pyrimidine derivatives was developed and the compounds with n-pentyl or β-acetoxycyclopropyl as well fluorescent benzo[f]coumarin substituents were obtained yields 60 % more. Using computational (in silico) approaches we demonstrated ability to permeate lipid bilayer their affinity some protein kinases (compounds 4 6 bind a kinase AKT1 PDB code 3о...

Aim: Virus spike glycoprotein of SARS-CoV-2 is a good target for drug discovery. Objective: To examine the potential druggability protein pharmacophore-based discovery and to investigate binding affinity natural products with protein. Methods: Druggable cavities were searched though CavityPlus. A pharmacophore was built used hit identification. Autodock Vina evaluate hits' affinities. 10 chemic...

Biomedical applications have become increasingly complex, and they often require large-scale high-performance computing resources with a large number of processors and memory. The complexity of application deployment and the advances in cluster, grid and cloud computing require new modes of support for biomedical research. Scientific Software as a Service (sSaaS) enables scalable and transparen...

Alzheimer’s disease (AD) as a complicated and progressive neurodegenerative disorder is the most common form of dementia and memory loss. On account of the multifactorial etiology of AD, the multi-target-directed ligand (MTDL) approach is a promising method in searching new drug candidates for this disease. Here, in this paper more than 500 tacrine-coumarin hybrids have been designed and drug-l...

Late-stage or post-market identification of adverse drug reactions (ADRs) is a significant public health issue and a source of major economic liability for drug development. Thus, reliable in silico screening of drug candidates for possible ADRs would be advantageous. In this work, we introduce a computational approach that predicts ADRs by combining the results of molecular docking and leverag...

In this study, the lowest energy molecular structures were determined by conformational analysis of six drugs commonly used in cancer treatment, order to use as initial data for docking simulations. Using AutoDock Vina software, interaction mechanisms 6 FDA approved (Pemetrexed, Irinotecan, Tamoxifen, Gemcitabine, Topotecan and Temozolomide) with DNA investigated. addition, MM/PB(GB)SA calculat...

Objective: In this study, it was aimed to carry out computational studies for the development of new molecules inhibition cyclophilin D (CypD) receptor, which causes disability mitochondrial function in multiple sclerosis (MS) disease. Material and Method: Pharmacophore modeling study applied via PharmaGist Web server CypD inhibitors detected by literature search. According best pharmacophore m...

Objective: In silico study of chemical compounds from areca nut (Areca catechu) on GABAA receptor as anti-insomnia candidates. Methods: Prediction and molecular docking with receptors to find out which are most likely be therapy Results: Molecular AutoDock Vina ADMET prediction via PreADMET website. ADME predictions show that there is one potential compound called syringic acid has the amino re...

SARS-CoV-2 vaccination is a life-saving strategy for the entire population living in this pandemic. Several vaccines were developed using different platforms such as nucleic acids, viral vectors recombinant proteins, live attenuated, and inactivated virus modalities, etc. Although immunogenicity efficacy of these COVID investigated, Covaxin (a vaccine code-named BBV152), an COVID-19 vaccine, ha...