6-aminomethylpinostrobin Derivatives as Anti-breast Cancer: In Silico Insight

Poerwono, Hadi; Sulistyowati, Melanny Ika; Pratama, Mohammad Rizki Fadhil

doi:10.21608/ejchem.2024.233232.8707

6-aminomethylpinostrobin Derivatives as Anti-breast Cancer: In Silico Insight

Document Type : Original Article

Authors

¹ Department of Pharmaceutical Science, Faculty of Pharmacy, Universitas Airlangga, Jl Dr Ir H Soekarno Mulyorejo, Surabaya 60115, East Java, INDONESIA

² Doctoral Program of Pharmaceutical Science, Faculty of Pharmacy, Universitas Airlangga, Jl Dr Ir H Soekarno Mulyorejo, Surabaya 60115, East Java, INDONESIA

10.21608/ejchem.2024.233232.8707

Abstract

Pinostrobin, a flavanone isolated from various medicinal plants, is known to have various potential pharmacological activities, one of which is anti-breast cancer. Derivatization of pinostrobin to increase its activity has been reported previously but has never been carried out for aminomethyl derivatives. This study aims to determine the 6-aminomethylpinostrobin derivative with the best potential as anti-breast cancer through in silico studies. The method used was molecular docking using AutoDock Vina, with 10 6-aminomethylpinostrobin derivatives as test ligands and five receptors related to breast cancer. The docking results showed that 6-aminomethylpinostrobin derivatives showed the best potential against HER2 and EGFR receptors among the five receptors. Meanwhile, the derivatives with the best potential are 6-(N-dicyclohexylamine)methylpinostrobin and 6-(N-diphenylamine)methylpinostrobin, with potential affinity exceeding lapatinib on HER2. In conclusion, 6-aminomethylpinostrobin derivatives show promising potential as anti-breast cancer through HER2 inhibition and need to be proven in further studies both in vitro and in vivo.

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