| Summary: | Series of havoc posed by breast cancer to women all over the world remain a serious concern to scientist globally. The desire to find an efficient cure to this dreaded disease is still an on-going work amidst researchers; thus, the biological interaction of thirty-four 1,2,3-triazolo[4,5-d]pyrimidine [1,2,3-TPD] derivatives were studied. The studied compounds were optimised using density functional theory on Spartan 14. These compounds were complexed with 3a-Hydroxysteroid dehydrogenases (3 3α-HSD), their binding energies and the non-bonding interactions were examined using molecular docking and molecular dynamics simulation studies. All the studied compounds displayed efficient inhibiting capacity better than the standard used (5FU). In addition, compound 19 possess a greater inhibiting ability than other studied molecules. This study can serve as a lead to discovery of potent and new drug candidates against this women health threat.
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