The role of the aldose reductase in type 2 diabetes is widely described. Therefore, it is of interest to identify plant derived compounds to inhibit its activity. We studied the protein-ligand interaction of 267 compounds from different parts of seven plants (Allium sativum, Coriandrum sativum, Dacus carota, Murrayyakoneigii, Eucalyptus, Calendula officinalis and Lycopersicon esculentum) with a...

The recent outbreak of the respiratory pandemic known as novel coronavirus SARS-CoV-2 disease “COVID-19” was first identified in Wuhan, China and quickly spread to other countries. 3CL protease (3CLpro) enzyme is main SARS-CoV-2, which responsible for replication therefore, 3CLpro considered a drug discovery target. study reports that molecular docking approach 30 compounds had been from Allium...

Molecular docking can be reasonably successful at reproducing X-ray poses of a ligand in the binding site of a protein. However, scoring functions are typically unsuccessful at correctly ranking ligands according to their binding affinity. Using cyclooxygenase-1 (COX-1), a particularly challenging workhorse in virtual screening (VS) we show how the use of support vector machines (SVMs), trained...

A series of new quinazoline derivatives has been recently reported as potent multi-acting histone deacetylase (HDAC), epidermal growth factor receptor (EGFR), and human epidermal growth factor receptor 2 (HER2) inhibitors. HER2 is one of the major targets for the treatment of breast cancer and other carcinomas. Three-dimensional structure-activity relationship (3D-QSAR) is a well-known techniqu...

Protein-ligand docking is a key computational method in the design of starting points for the drug discovery process. We are motivated by the desire to automate large-scale docking using our popular docking engine idock and thus have developed a publicly-accessible web platform called istar. Without tedious software installation, users can submit jobs using our website. Our istar website suppor...

InhA, the NADH-dependent enoyl-acyl carrier protein reductase from Mycobacterium tuberculosis (Mtb) is the proposed main target of the first-line antituberculosis drug isoniazid (INH). INH activity is dependent on activation by the catalase peroxidase KatG, a Mtb enzyme whose mutations are linked to clinical resistance to INH. Other inhibitors of InhA that do not require any preliminary activat...

The co-crystal of HA X-31 and a promising small molecule inhibitor, tert-butyl hydroquinone (TBHQ) 1 , was solved back in 2008 (PDBID: 3EYM) 8. Visual inspection of the 3EYM's TBHQ binding pocket via Chimera 7 reaffirmed TBHQ's drug-like potential and the interactions noted in Russel et al. The structural differences between Group 1 and Group 2 HA were confirmed using the matchmaker function pr...