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Journal : JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA

In Silico Study of Green Tea (Camellia sinensis) Compound as Potential Anxiolytic Drug Material Targeting Estrogen Alpha Receptor Harfiah Nur Aini; Susanti; Richa Mardianingrum
JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Vol. 12 No. 1 (2025): JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA
Publisher : Universitas Airlangga

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jfiki.v12i12025.93-103

Abstract

Background: The prevalence of anxiety disorders has significantly increased each year but has not been matched by the availability of adequate treatments. Estrogen receptor alpha (ERα) is known to induce anxiety through the activation of a complex system in the body, and drugs that inhibit ERα activity are predicted to have anxiolytic potential. Objective: This study aims to evaluate 50 compounds derived from green tea leaves to discover potential anxiolytic candidates that act by inhibiting ERα. Methods: The research methods used include toxicity screening, pharmacokinetic screening, drug scan, molecular docking, and molecular dynamics. Results: Based on the screening results, quercetin was identified as non-carcinogenic, non-hepatotoxic, easily absorbed, evenly distributed, non-interfering with CYP2D6 enzyme metabolism, and potentially effective as an oral drug. In molecular docking results, quercetin showed a ΔG value of -7.54 kcal/mol and Ki of 2.97 µM, which are better than the reference drug with a ΔG value of -7.20 kcal/mol and Ki of 5.24 µM. Quercetin also shown more stable interactions with the Erα binding site, indicated by amino acids Glu353 and Arg394 in RMSD and RMSF analysis during molecular dynamics simulation. Conclusion: From the study result it can be concluded that quercetin has potential as a good candidate for anxiolytic drug material by inhibiting ERα activity.
Co-Authors Aas Nuraisah Aas Nuraisah Aas Nuraisah Adinda Putri Amanda Afriliani, Sindy Aguslina Kirtishanti Ai Teni Siti Robi`ah Amelia, Widya Puspitasari Andri Kusmayadi Arry Yanuar Bachtiar, Kamiel Roesman Delis Susilawati Dudi Nurmalik Elis Nurul Ikhlas Elsi Eryanti Fajar Setiawan Falya, Yuniarti Feri Sandria Firiani, Yuli Gatut Ari Wardani Gina Septiani Agustien Gina Septiani Agustien Gina Septiani Agustien Ginna Sri Nuryani Gramita, Widya Siva Harfiah Nur Aini Ikram, Nur Kusaira Khairul Imam Mustaqim Garna Indah Cantika Indri Rahmawati Irma Andriani Isti Daruwati Jhoni, I Made Kamiel Roesman Bachtiar Korry Novitriani, Korry Kuncoro, Aditiya Kurniawan, Rian Lilis Tuslinah Lilis Tuslinah Lilis Tuslinah, Lilis Lina Rahmawati Rizkuloh Makiyatuzahro, Dede Avissa Mardhiah Mardhiah Mardhiah Mardhiah Mas'ud, Ibnu Meylany Sity Rossy Lestary Mia Nurfazriah Mida Hamidah Mochamad Herdi Nurzaman Monikasari, Hesti Muchtaridi Muchtaridi Napitupulu, Gloria Neta Ekayanti Suganda Nisa Uswatun Khasanah Nitya Nurul Fadilah Nofianti, Tita Nofriyaldi, Ali Nur Aji Nur Aji Nur Ihsani Pertiwi Nur Laeli Dwi Hidayati Nur Laili Dwi Hidayati Nur Rahayuningsih Nur Rahayuningsih, Nur Nurlaila, Putri Saniah Nurmalik, Dudi Nurmalik, Dudi Nursuhud Nursuhud Nurul Frasiska Oktariani, Anisa Pertiwi, Nur Ihsani Pratama, Rizki Pratita, Anindita Tri Kusuma Rahmawati, Syifa Sri Renadi, Sedin Rizgy Anggia Ruswanto, Ruswanto Ryan Apriandi Sa'banah, Nonah Sarwatiningsih, Yunia Sarwatiningsih, Yunia Septian, Ade Dwi Sindy Afriliani Siswandono, Siswandono Srie Rezeki Nur Endah Srie Rezeki Nur Endah Suhardiana, Eddy Suharyani, Ine Suharyani SUSANTI Susanti Susanti Susanti Susanti Susanti Susanti Syifa Alifia Lukman Tammy Riyanda Julianti Tati Herlina Tati Herlina Tifa Nofianti Tita Nofianti Tita Nofianti Tita Nofianti, Tita Tresna Lestari, Tresna Tuslinah, Lilis Unang Supratman Vikandari, Sonya Nurizki Walid, Rifan Afrian Nur Winda Trisna Wulandari Winda Trisna Wulandari Wirantono, Sebastian Nathanoel Yuliawati, Sri Yunia Sarwatiningsih