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All Journal Berkala Kedokteran JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Science and Technology Indonesia SELAPARANG: Jurnal Pengabdian Masyarakat Berkemajuan PengabdianMu: Jurnal Ilmiah Pengabdian kepada Masyarakat Jurnal Pengabdian Masyarakat Asia Humanism : Jurnal Pengabdian Masyarakat Borneo Journal of Pharmacy
Tri Widiandani
Universitas Airlangga
Religion Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Control & Systems Engineering Economics, Econometrics & Finance Education Engineering Environmental Science Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Law, Crime, Criminology & Criminal Justice Materials Science & Nanotechnology Medicine & Pharmacology Nursing Physics Public Health Social Sciences Other

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Molecular Docking and QSAR Study of 5-O-acylpinostrobin Derivatives as Topoisomerase IIα Inhibitors Siti Rahmah; Tri Widiandani; Juni Ekowati; Puja Adi Priatna
JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Vol. 11 No. 1 (2024): JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA
Publisher : Universitas Airlangga

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jfiki.v11i12024.120-127

Abstract

Background: Cancer is one of the top causes of death worldwide. A wide range of illnesses known as cancer can start in almost any organ or tissue in the body when abnormal cells multiply uncontrollably. Cancer patients have higher levels of the Topo IIα protein in their cells, this protein has been proposed as a relevant target for anticancer treatment development. Objective: This study aims to predict the anticancer activity of pinostrobin and 5-O-acylpinostrobin derivatives against topoisomerase IIα by docking molecular and QSAR study. Methods: In silico analysis was performed using the structure of the topoisomerase IIα (PDB: 5GWK)) as templates. Molecular docking analysis was performed with AutoDock Vina. Result: All 5-O-acyl pinostrobin derivatives, showed lower ΔG values than the parent pinostrobin. The 5-O-acetyl pinostrobin compound showed the highest score, namely -9.14 kcal/mol. 5-O-acetyl pinostrobin is predicted as the most powerful inhibitor that can cause inhibition of topoisomerase IIα. Conclution: The results of the best QSAR equation obtained can be used as a reference for predicting the activity of the new pinostrobin derivatives to be synthesized by inserting the electronic (Etot) parameter values of the compounds into the equation.
Co-Authors ACHMAD FUAD Achmad Fuad Hafid Albertus Aditya Setiawan Anang Setyo Wiyono Anastasia Wheni Indrianingsih Andang Miatmoko Anung Kustriyani Aty Widyawaruyanti Bambang Tri Purwanto Devanus lahardo Dewi Isadiartuti Dini Retnowati Djoko Agus Purwanto Dwi Setyawan Eko Pujiono, Feri Elkania Putri, Safira Esti Hendradi Fatin Fadhilah Hasib Ferlinahayati Ferlinahayati Firman Wicaksana Firmansyah Ardian Ramadhani Galih Satrio Putra Hadi Poerwono Hariyadi, Dewi Melany Hidayati, Agriana Rosmalina Hilkatul Ilmi I NYOMAN WIJAYA Ida Kristianingsih Idha Kusumawati Juni Ekowati Juni Ekowati Khoirunnisa Muslimawati Kholis Amalia Nofianti Lidya Tumewu Mangestuti Agil Marcellino Rudyanto Maulia, Arwinda Maylisa Natalia Corry Melanny Ika Sulistyowaty Muchlisin, M. Artabah Muhammad Amir Hasan Narendrani Sasmitaning Edhi Ninis Yuliati, Ninis Poernomo, A.Toto Puja Adi Priatna Purnomo, Ahmad Toto Purwitasari, Neny Puspaweni, Hestining Rahman, Ave Retno Widyowati Riesta Primaharinastiti Savitri, Orchidea Meidy Nurintan Seow Lay Jing Setyo Wiyono, Anang Siswandono Siswandono, Siswandono Siswandono, Siswandono Siti Rahmah Suciati Suciati Suciati Suciati Sugijanto Sugijanto Sukardiman Sukardiman Suko Hardjono Sulistyowaty, Melanny Suwarno Putra, Adryansyah Tutik Sri Wahyuni Widji Soeratri Wiwied Ekasari Yanu Andhiarto Yusuf, Helmy