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All Journal Jurnal Kesehatan Masyarakat Andalas (Andalas Journal of Public Health) Jurnal Kesehatan Andalas The Indonesian Biomedical Journal Jurnal Ilmiah Universitas Batanghari Jambi Syntax Literate: Jurnal Ilmiah Indonesia Jurnal Hilirisasi IPTEKS (JHI) Buletin Ilmiah Nagari Membangun Majalah Kedokteran Andalas Jurnal Farmasi Higea Poltekita : Jurnal Ilmu Kesehatan Contagion: Scientific Periodical Journal of Public Health and Coastal Health Tatar Pasundan : Jurnal Diklat Keagamaan Journal of Telenursing (JOTING) Science Midwifery JPK: Jurnal Proteksi Kesehatan Indonesian Journal of Global Health research Jurnal Dunia Gizi Jurnal Menara Medika Poltekita: Jurnal Pengabdian Masyarakat Narra J FORTE JOURNAL Basic and Applied Nursing Research Journal Jurnal Ilmu Kesehatan Indonesia (JIKSI) Andalas Dental Journal SENTRI: Jurnal Riset Ilmiah Tatar Pasundan: Jurnal Diklat Keagamaan Jurnal Riset Ilmiah Frontiers on Healthcare Research
Afriwardi Afriwardi
Bagian Fisiologi, Fakultas Kedokteran, Universitas Andalas
Religion Aerospace Engineering Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Decision Sciences, Operations Research & Management Dentistry Economics, Econometrics & Finance Education Engineering Environmental Science Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Law, Crime, Criminology & Criminal Justice Medicine & Pharmacology Nursing Public Health Social Sciences Veterinary Other

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Journal : Narra J

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Network pharmacology, molecular docking, and molecular dynamics analyses to explore the molecular mechanism of paclitaxel in atherosclerosis therapy Oktomalioputri, Biomechy; Afriwardi, Afriwardi; Darwin, Eryati; Rita, Rauza S.
Narra J Vol. 5 No. 2 (2025): August 2025
Publisher : Narra Sains Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.52225/narra.v5i2.2140

Abstract

Atherosclerosis is a chronic arterial disease and the leading cause of vascular death. Paclitaxel has long been recognized as an anticancer agent, but recent studies have shown that paclitaxel can also potentially reduce the progression of atherosclerosis. The aim of this study was to explore the molecular mechanism of paclitaxel as an atherosclerosis therapy using in silico study. Pharmacokinetic and pharmacodynamic analyses of paclitaxel were conducted using SwissADME, ProTox v3.0, and SCFbio websites. Cytoscape software was used to construct a network of protein-protein interactions, and the key proteins involved in paclitaxel-related atherosclerosis were identified, including AKT serine/threonine kinase 1 (AKT1), Jun N-terminal kinase (JNK), and Endothelin 1 (ET1). These key proteins were then subjected to molecular docking and molecular dynamic simulation using MOE and Yasara applications. Pharmacokinetic and pharmacodynamic analyses revealed that paclitaxel has good distribution, metabolism, and excretion properties. However, paclitaxel has shortcomings in absorption, toxicity, and water solubility. According to the results of molecular docking, paclitaxel showed consistent results as the most potential inhibitor of AKT1 (-9.59 kcal/mol), ET1 (-9.16 kcal/mol), JNK (-8.72 kcal/mol) when compared to the control ligands. Molecular dynamics simulations also confirmed the interaction stability between paclitaxel with AKT1, ET1, and JNK, with paclitaxel-AKT1 demonstrating the highest conformational stability (Carbon-α Root Mean Square Deviation <3.0 Å). Even though our in-silico results are promising, more experimental studies are required to confirm the efficacy of paclitaxel as an atherosclerosis therapy.
Co-Authors Adang Bachtiar Adrul Fauzan Afrinita Eka Fitri Agustini, Cynthia Ahmad Wira Aisyah Elliyanti Akdri Andi Alya Misdhal Rini Amanda Besta Rizaldy Antoni, Adi Arina Widya Murni Arni Amir Asril Zahari Asterina Asterina Aulia Fash Farabi Ayu Anissa Bahri Azis, Putri Nurul Syafirah Bestari J. Budiman Biomechy Oktomalioputri, Biomechy Bobby Indra Utama Brian Sri Prahastuti Citra Manela Daan Khambri Dara, Widia Dedi Sutia Dedy Kurnia Delmi Sulastri Delmi Sulastri Desmawati Desmawati Desrida Desrida Detty Iryani Dezi Ilham Dhiaulhaq, Zalva Indira Dia Rofinda, Zelly Dia Dian Pertiwi Dian Pertiwi Didin Kustantiningtyastuti Dina Arfiani Rusjdi Dwitya Elvira, Dwitya Edison Edison Efendi, Nursyirwan Efrida Efrida Eka Nofita Eldi Sauma Elizabeth Bahar Elmatris Sy Elsa Noftalina Endang Mutiwara Endrinaldi Eny Yantri Erasta, Junira Erin Desweni Ermayanti, Sabrina Eryati Darwin Eti Yerizel Eva Decroli Fadhilati Sabrina Fadilla, Utami Budhi Febby Herayono Ferdinand Ferdinand, Ferdinand Fereshti Lailani Fika Anggraini Fika Anggraini Fika Tri Anggraini Ghozi Natul Isral Gumilar, Erry Gusriyani, Sri Gusti Revilla Hardisman Harie Satria ES Haslan Muhaimin Lubis Hasmiwati Hendriati, Hendriati Hidayati Hidayati Hirowati Ali Hirowati Ali, Hirowati Hudila Rifa Karmia Husna Yetti Husnil Kadri Ilhami, Yose Ramda Ilmiawati, Ilmiawati Ilvira Ulpa Ismail Intan Nurwida Hayati Yasrial Iria Ningsih Busri Jamsari Jamsari Johanes C. Mose Joserizal Serudji Julizar Julizar Julizar Julizar Julizar Julizar Lastri Daniati Lili Irawati Lili Irawati Masrul Syafri Mayetti Mayetti Meidiza Ariandiny Mety Dwi Putri Eszy Miftah Irrahmah Miftah Irrahmah Miftah Irramah Miftahul Jannah Milfa Sari Muzamil Mohamad Reza Mudjiran Muhammad Amirul Ihsan Saputra Musrizal Adli Najirman Najirman Nega Olavia Nelson, Nelvianti Nova Relida Samosir Noverika Windasari Nur Afrainin Syah Nur Indrawati Lipoeto Nur Indrawaty Lipoeto Nurfazlina Nurfazlina Nurhajjah, Sitti Nuzulia Irawati Perdanakusuma, David Sontani Pratiwi, Yuharika Prayitno, Irwan Prima Astuti Handayani Pudia M. Indika Putra, Andani E. Putri Anindita Putri Nurul Syafirah Azis Putri, Biomechy Oktomalio Rahmad Syawqi Rahmad Syawqi Raisa Hussein Rama Feriska Putra Rani Ashari Reny Jayusfani Restu Susanti Reza Ekatama Rajasa Rika Susanti Rina Gustia Rini Gusya Liza Rini Gusya Liza, Rini Gusya Rita, Rauza S. Ritonga, Sukhri Herianto Rizki Hidayah Rizqa Fiorendita Hadi Rose Dinda Martini Rozi Sastra Purna Rurin Ardiyanti Russilawati, Russilawati Sabrina Hayati Safitri, Yunni Salman Umar Salman Umar Salwi, Hanifah Emilia Selfi Renita Rusjdi Setia Budi Zein Shafira Widia Putri Siska Andriani Rukmana Siti Coryniken Siti Nurhajjah Sukri Rahman susi susi Syawqi, Rahmat Taufik Hidayat Taufik Hidayat Tiffany Atia Aristi Triananda, Claudia Vaulinne Basyir Vaulinne Basyir Vitresia, Havriza Wahyu Margi Sidoretno Wenny Rahmalia Rezki Wira Ditya Wirsma Arif Harahap Yessy Susanty Sabri Yolanda Syahdia Yose Ramda Ilhami Yose Ramda Ilhsmi Yufri Aldi Yulistini, Yulistini Yuniar Lestari Yusnawati Yusnawati Yusrawati Yusrawati Yusri Dianne Jurnalis Zelly Dia Rofinda