Pharmacophore mapping approach for drug target identification: a chemical synthesis and in silico study on novel thiadiazole compounds was written by Meshram, Rohan J.;Baladhye, Vijay B.;Gacche, Rajesh N.;Karale, Bhausaheb K.;Gaikar, Rajendra B.. And the article was included in Journal of Clinical and Diagnostic Research in 2017.Synthetic Route of C7H3Cl2NS This article mentions the following:
Introduction: Compounds containing thiadiazole moiety are cognized to possess with variety of clin. and therapeutic activity. Finding a suitable drug target for newly synthesized compounds remain a major bottle neck in current high throughout medicinal chem. era. Aim: To effectively synthesize di substituted thiadiazole compounds and demonstrate drug target identification using an in silico pharmacophore probing approach. Moreover, we also aim to validate the suitability of identified drug target. Materials and Methods: A cost-effective and environmental friendly chem. synthesis scheme for production of di substituted thiadiazole compounds was employed. Target identification was conducted by Pharmmapper software. Validation was accomplished by performing mol. docking and further Mol. Hydrophobic Potential (MHP) anal. Results: Pharmacophore probing base approach identified hepatocyte growth factor receptor (c-Met) as a suitable biol. target for newly synthesized compounds Binding free energy values indicate that compound 4b, 4e, 4g and 4h has tremendous potential to be further used as lead compound to design selective inhibitors of c-Met receptor. MHP data from current study supports the possibility that hydrophobic contacts might act as major factor stabilizing thiadiazole- c-Met complex. Moreover, in silico observations of current study are in absolute accordance with previously described in vitro and crystallog. anal. Conclusion: We demonstrate that thiadiazole compounds synthesized in current investigation has high potential to act in modulation of hepatocyte growth factor receptor (c-Met) activity and thereby act as putative therapeutic agent in cancer therapy. In the experiment, the researchers used many compounds, for example, 2,4-Dichlorophenylisothiocyanate (cas: 6590-96-1Synthetic Route of C7H3Cl2NS).
2,4-Dichlorophenylisothiocyanate (cas: 6590-96-1) belongs to organic chlorides. An organic chloride is an organic compound containing at least one covalently bonded atom of chlorine. Their wide structural variety and divergent chemical properties lead to a broad range of names and applications. Organochlorine compounds are lipophylic, meaning they are more soluble in fat than in water. This gives them a high tenancy to accumulate in the food chain (biomagnification).Synthetic Route of C7H3Cl2NS
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics