In Silico Assessment of Drug like Properties of Some Thiadiazole and Oxadiazole Derivatives as HDAC Inhibitors

PARIN Sidat SIDAT; Janvi V Shah; Feni B. Shah; Aishiq H Ganie

Abstract

Purpose: To investigate in silico the drug-like properties of some thiadiazole and oxadiazole derivatives as HDAC inhibitors. Methods: We used Chemdraw Ultra 11.0 to redraw all chemical structures. Furthermore, some applications, such as Bio-Loom for Windows - version 1.5, Molinspiration Property Calculator, and ACD/I-LAB, were used to forecast the drug-like properties of thiadiazole and oxadiazole derivatives, including relative molecular mass (MW), partition coefficient log P (cLog P), number of hydrogen bond donors (HBD), number of hydrogen bond acceptors (HBA), topological polar surface area (TPSA), number of rotatable bonds (NROTB). Furthermore, Lipinski’s rule was utilized to assess druglike qualities. We also investigated the biological activity of drugs. Results: Based on research work, we find out the MWs, HBD, HBA and clogP of the proposed compound are respectively <500, <5, <10, and <5. Additionally, the TPSA score for each compound was 140>2 and NROTB score was >10, so we also got a bioactivity score in the range of >0.00, which indicates a good active molecule. Conclusion: All of the proposed compound has good drug-like characteristics and have shown good oral absorption and bioavailability. The findings also imply that these compounds could be turned in to novel oral HDAC inhibitors for cancer treatment.

Abstract

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