Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1993252 | Methods | 2015 | 6 Pages |
Abstract
Study reveals potent selective molecules that interact and form hydrogen bonds with amino acids Ser-6 and Lys-22 are common to established melatonin inhibitors for MT-III. These include DMHMIO, MCA B and s27533 derivatives. The ADMET profiling was better with comparable interaction energy values. It includes properties like blood brain barrier, hepatotoxicity, druggability, mutagenicity and carcinogenicity. Molecular dynamics studies were performed to validate our findings.
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Authors
Sudeep Roy, Akhil Kumar, Mohd Hassan Baig, Michal MasaÅÃk, Ivo ProvaznÃk,