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Journal : VALENSI

Inhibition of Human Acetylcholinesterase (4EY7) using Bioactive Compound from Moringa oleifera: Molecular Docking and Dynamic Studies Utami, Wiji; Apriyanto, Apriyanto; Antari, Laila; Rasyid, Herlina; Fitriani, Ika Nur
Jurnal Kimia Valensi Jurnal Kimia VALENSI, Volume 10, No. 2, November 2024
Publisher : Syarif Hidayatullah State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v10i2.39840

Abstract

Alzheimer's disease is a neurodegenerative disorder caused by acetylcholine hydrolysis that impairs cognitive brain function. This research aims to determine the interaction and dynamic of ligands from Moringa oleifera on AChE through Lipinski's Rule, ADMET properties, molecular docking calculations, and molecular dynamic simulations. Lipinski's Rule calculation provided ligand limits that adhere to druglikeness properties. ADMET results also showed that several ligands satisfy ADMET properties. Pterygospermine has lower binding energy than the ligand control (-10.28 kcal mol-1) with amino acid residues of TYR133 and GLU202. It indicates a favorable interaction between the AChE receptor and ligand in the inhibition process. Based on molecular docking calculations, pterygospermine inhibits the AChE receptor at the Long, narrow aromatic gorge active site. According to molecular dynamic simulations, the MMPBSA energy for pterygospermine is 37.377 kJ mol-1. The samples showed a total average RMSD of 2 Å, suggesting no significant conformational changes throughout the simulation. The sample's average RMSF value is around 2 Å, suggesting favorable interactions with the receptor during simulation. However, this data is different from the ligand control interaction mode. Molecular dynamic investigations of the pterygospermine ligand in the complex revealed the stability and unfolded effect on the protein. The results of this study propose a candidate anti-Alzheimer's ligand from Moringa oleifera against the AChE receptor. In practice, these results can contribute to research studies exploring natural ingredients from plants with medicinal potential in drug discovery. These results can be validated using further research in vitro and in vivo.
Inhibition of Human Acetylcholinesterase (4EY7) using Bioactive Compound from Moringa oleifera: Molecular Docking and Dynamic Studies Utami, Wiji; Apriyanto, Apriyanto; Antari, Laila; Rasyid, Herlina; Fitriani, Ika Nur
Jurnal Kimia Valensi Jurnal Kimia VALENSI, Volume 10, No. 2, November 2024
Publisher : Department of Chemistry, Faculty of Science and Technology Syarif Hidayatullah Jakarta State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v10i2.39840

Abstract

Alzheimer's disease is a neurodegenerative disorder caused by acetylcholine hydrolysis that impairs cognitive brain function. This research aims to determine the interaction and dynamic of ligands from Moringa oleifera on AChE through Lipinski's Rule, ADMET properties, molecular docking calculations, and molecular dynamic simulations. Lipinski's Rule calculation provided ligand limits that adhere to druglikeness properties. ADMET results also showed that several ligands satisfy ADMET properties. Pterygospermine has lower binding energy than the ligand control (-10.28 kcal mol-1) with amino acid residues of TYR133 and GLU202. It indicates a favorable interaction between the AChE receptor and ligand in the inhibition process. Based on molecular docking calculations, pterygospermine inhibits the AChE receptor at the Long, narrow aromatic gorge active site. According to molecular dynamic simulations, the MMPBSA energy for pterygospermine is 37.377 kJ mol-1. The samples showed a total average RMSD of 2 Å, suggesting no significant conformational changes throughout the simulation. The sample's average RMSF value is around 2 Å, suggesting favorable interactions with the receptor during simulation. However, this data is different from the ligand control interaction mode. Molecular dynamic investigations of the pterygospermine ligand in the complex revealed the stability and unfolded effect on the protein. The results of this study propose a candidate anti-Alzheimer's ligand from Moringa oleifera against the AChE receptor. In practice, these results can contribute to research studies exploring natural ingredients from plants with medicinal potential in drug discovery. These results can be validated using further research in vitro and in vivo.
Co-Authors Abduh, Hisma Abed, Yara Abrar Hiswara Adiazmil, Aan Agil, Ibnu Aini, Apriyanti Akib, Nur Illyyin Albadri, Albadri Alhamdani, Abdul Kodir Alnisari, Alnisari Amariansah, Widayat Andiani, Paramita Anggara, Reddy Antari, Laila Ardiansyah, Fasyah Arfan Arfan Arief Yanto Rukmana Arifin , Zainal Arini, Rani Eka Arisondha, Edy Asiati, Diah Isnaini Astuti - Aulia, Sofi Azhiman, Fauzan Azmi, Riska Nurul Badia, Esti Bambang Bambang Bobby Ferly Bradford, Snyder Bunyamin, Ilham Akbar Chatarina Umbul Wahyuni Chrisdiana, Yulvia Dana Budiman Dasmen, Rahmat Novrianda Dedy Wahyudi Edi Sutanto Edison, Rizki Edmi Erfiani, Mery Fadhliyah Malik FAIZAL FAIZAL FAIZAL Fardinah, Fardinah Fasli Jalal Febriansah, M Doni Fitiria, Zakiatul Frans Sudirjo Gamar Al Haddar, Gamar Al Gustin, Nindi Riyan Halik, Halik Hamzan Wadi Hanim, Saidatul Harun, Lalu Ahmad Hidayat, Deddy Hikmah Hikmah Himawan Sutanto, Himawan Homiswadi, Homiswadi Hossam, Ahmed Ibnusina, Fedri Ihwanudin Ma’ruf Ika Nur Fitriani Ilham, M Ilyas Y, Muhammad Ilyas Y., Muhammad - Imran, Shintia Agrifa Ali Indriwati Indriwati Intes, Amina Irfansyah Irfansyah Ismiati, Riska Jabbar, Asriullah Jaswan, Jaswan Judijanto, Loso Katjong, Rizky Wisudawan Khadijah Khadijah Laksono, Muflih Adi Lamdayani, Rinda Latifa Dinar Rahmani Hakim Lesmana, Tera Lestari, Sri Dian Maharjan, Kailie Mardiati Mardiati Marius Masri Sadipun Marlin, Nova Marlina Marlina Marningsih, Elfi Mauliana, Yunita Maulina, Fina Miftahul Jannah Mirahwati, Mirahwati Monica, Poppy Mubarak Mubarak Muhallim, Muhlis Muhammad Nadjib, Muhammad Muhammad Safii Muhibbatun, Muhibbatun Muhtadi, Muhamad Ammar Mukhta, Diniwati Murniawan, Muhammad Wahid Musa Hefer Smas Nampira, Ardi Azhar Nasrudin Nesha, Putu Niken Vincensia Nila Sari Novitasari, Salwa Aulia Nugroho, Agung Yuliyanto Nur Handoko Nurhaliza, Ellys Nurhasanah, Dila Padila Nurhidayah Nurhidayah Nurhikma, Nurhikma Nursyam Anaguna NURUL AZIZAH Pangaribuan, Hotma Pascayantri, Asniar Priyana, Yana Purnomo, Adi Dwi Purwinahyu, Purwinahyu Putra, M. Willie Aidillio Rahmawati, Sri Andlina Rasak, Adriatman Rasyid, Herlina Riana Riana, Riana Rifandi, Muhammad Rinto Suppa Rismayanti Rismayanti Rissa Megavitry Rohana Nur Aini Roni Afrizal Rosadi, Elda Mnemonica Rusli, Nirwati Sahirin, Rohmat Saifullah Saifullah Salam, Ananda Azhara As Saputri, Mila Oktalia Setiani, Dwi Aluh Setiawan, La Ode Roni setiawati, rahmi Setyorini, Dini Sitepu, Ediaman Siti Annisa Wahdiniawati, Siti Annisa Siti Badriyah Siti Maria Siti Mudawanah Sitti Hasnah Slamet Haryadi Sofyan, Suhikma Solo, Dian Munasari Sono, Mohammad Gifari Suherna, Nana Sukarsih Sukarsih, Sukarsih Sulsiah, Sulsiah Sunardi Sunardi Supriandi Supriandi, Supriandi Susanty, Sry Susi Susilowati, Susi Susilo, Anton Syahrir, Nur Hilal A. Tria Anggraini Utami, Andi Syahri Utami, Eva Yuniarti Vandan Wiliyanti Wahyudi Wahyudi wahyuni wahyuni Wahyuni, Ester Dwi Wardani, Chyntia Ayu Wibowo, Teguh Setiawan Wiji Utami, Wiji Winata, Rizki Hardian Wisnianti, Dwi Y, Muhammad Ilyas Yahya, Sitti Rachmawati Yanti, Septa Affifa Virgi Yayan Febriyanto Yuli Purwanti Zakaria Habib Al-Ra’zie Zelpiana, Zelpiana Zhang Wei Zulkifli Halid