Discoidin Domains as Emerging Therapeutic Targets

Study on Structure Activity Relationship of Natural Flavonoids against Thrombin by Molecular Docking Virtual Screening Combined with Activity Evaluation In Vitro

“…In recent years, thrombotic disease has been a major threat to human health worldwide. As mentioned earlier, thrombin, a principal serine protease, plays a critical role in blood coagulation cascade response by activating blood platelet and catalyzing the conversion of soluble plasma-protein fibrinogen to insoluble fibrin [1,2]. This implies that thrombin metabolic disorder is a major triggering factor for thrombotic diseases.…”

Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors

“…Inhibition of protein-protein interactions with small molecules using screening or repositioning strategies is of high interest for both, the development of new therapy and to explore novel molecular mechanisms involved in the health and disease states12345678910141. However, the design of iPPIs is challenging and we were here interested in the analysis of predicted PC and ADMET properties for these small molecules that we compared to other datasets containing molecules acting on other targets or molecular mechanisms.…”

“…The modulation of PPIs by low molecular weight chemical compounds, particularly by orally bioavailable molecules (i.e., the most convenient, safest and least expensive way to deliver drugs), would be very valuable in numerous disease indications12345678910. However, it is known that direct orthosteric PPI inhibitors, as they most often bind to relatively flat surfaces displaying to 3–5 small subpockets, tend to have some physicochemical parameters that are correlated to poor PK/PD properties and in some cases to poor clinical outcomes111213141516171819202122232425.…”

Computational Biology and Chemistry in MTi: Emphasis on the Prediction of Some ADMET Properties

“…With regard to research, several members of the MTi laboratory have been working in the field of computational biology and chemistry for over 20 years. In the area of chemoinformatics and drug design, many tools and concepts were developed in our group and often implemented online on the RPBS platform (e. g., VLS3D.com, a repository of in silico tools, analysis of the chemical space of protein‐protein interaction (PPI) inhibitors and the database of PPI inhibitors iPPI‐DB, hierarchical consensus structure‐based screening, the MTiOpenScreen virtual screening server, the MED‐SuMoLig ligand‐based server, system pharmacology tools and servers such as ChemProt, the small molecules 2D to 3D generator Frog server…). Similarly, several studies in the area of structural bioinformatics were performed (for instance druggable pockets and cavities analyses, , the PockDrug server, F‐Pocket, PEP‐SiteFinder, as well as peptide folding servers such as PepFold and several bioinformatics tools can be used to study amino acid variations in patients also called biostructural pathology).…”

“…Similarly, several studies in the area of structural bioinformatics were performed (for instance druggable pockets and cavities analyses, , the PockDrug server, F‐Pocket, PEP‐SiteFinder, as well as peptide folding servers such as PepFold and several bioinformatics tools can be used to study amino acid variations in patients also called biostructural pathology). Further, different in silico approaches were combined to identify, with our collaborators, novel chemical/peptide probes and hit molecules acting in several disease areas (e. g., anticoagulant protein‐membrane interaction inhibitors, protein‐protein interaction modulators in cancer, drug repositioning in cancer, catalytic site inhibitors often related to cancer…).…”