• GPR120 (short isoform) homology model used for docking-based virtual screening (DBVS) of ligand database. Combination approach in silico and vitro to discover potential anti-cancer compounds targeting GPR120. Identification a dihydrospiro(benzo[ h ]quinazoline-5,1?-cyclopentane)-4(3H)-one scaffold activity. The G-protein coupled receptor - has recently been implicated as novel target colorect...

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INTRODUCTION Parasitic diseases are a major global problem causing long-term disability and death, with severe medical and psychological consequences around the world. Despite the prevalence of parasitic disease, the treatment options for many of these illnesses are still inadequate and there is a dire need for new antiparasitic drugs. In silico screening techniques, which are powerful strategi...

In silico screening is a powerful drug-discovery tool. However, the application of traditional structure-based and mechanism-based drug design is hampered by the limited availability of three-dimensional structures of target enzymes or proteins. Thus, we propose a new method of screening good inhibitors of target enzymes without using their precise structures, based on machine learning. With th...

The need for novel therapeutics against Plasmodium falciparum is urgent due to recent emergence of multi-drug resistant malaria parasites. Since fatty acids are essential for both the liver and blood stages of the malarial parasite, targeting fatty acid biosynthesis is a promising strategy for combatting P. falciparum. We present a combined computational and experimental study to identify novel...

lactoferrin (lf) is an iron-binding multi-functional glycoprotein which has numerous physiological functions such as iron transportation, anti-microbial activity and immune response. in this study, different in silico approaches were exploited to investigate lf protein properties in a number of mammalian species. results showed that the iron-binding site, dna and rna-binding sites, signal pepti...

Bromodomains (BRDs) recognize acetyl-lysine modified histone tails mediating epigenetic processes. BRD4, a protein containing two bromodomains, has emerged as an attractive therapeutic target for several types of cancer as well as inflammatory diseases. Using a fragment-based in silico screening approach, we identified two small molecules that bind to the first bromodomain of BRD4 with low-micr...