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All Journal Journal of Food and Pharmaceutical Science Jurnal Tumbuhan Obat Indonesia Jurnal Biologi Tropis JURNAL FARMASIMED (JFM) ad-Dawaa : Journal of Pharmaceutical Sciences Current Research on Biosciences and Biotechnology Journal of Multidisciplinary Applied Natural Science Sasambo Journal of Pharmacy Journal of Health Science Sinteza Scientica: Jurnal Ilmiah Sains dan Teknologi Journal of Food and Pharmaceutical Sciences Indonesian Journal of Cosmetics Medical Sains : Jurnal Ilmiah Kefarmasian
Arif Setiawansyah
Akademi Farmasi Cendikia Farma Husada
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Journal : Current Research on Biosciences and Biotechnology

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Molecular docking-based virtual screening of antidiabetic agents from Songga (Strychnos lucida R.Br.): an Indonesian native plant Arif Setiawansyah; Muhammad Andre Reynaldi; Daryono Hadi Tjahjono; Sukrasno
Current Research on Bioscences and Biotechnology Vol. 3 No. 2 (2022)
Publisher : Institut Teknologi Bandung

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.5614/crbb.2022.3.2/82KYTCPW

Abstract

This study was carried out to predict the compounds derived from Songga that have potential as antidiabetic and predict their mechanism of action on various pathways of glucose regulation in diabetes mellitus by molecular docking. Molecular docking-based virtual screening was done by using AutoDock Vina software assisted by AutoDockTools. The test compounds used for virtual screening were obtained from literature studies and were combined with Lipinski’s rule to select the compounds for the prediction of lead candidates that can be used in oral administration. The receptors used in this study were human aldose reductase, human maltase-glucoamylase, PPAR-gamma, pancreatic beta-cell SUR1, and human DPP-IV. The validation of the molecular docking method of five target receptors showed that RMSD values of human aldose reductase, human maltase-glucoamylase, PPAR-gamma, pancreatic beta-cell SUR1, and human DPP-IV were 0.6446 Å, 1.8668 Å, 0.2527 Å, 1.7452 Å, and 1.7439 Å, respectively. From the molecular docking-based virtual screening, we discovered that for each target protein, there were one to three optimal compounds that have the best interaction in our investigation. Those compounds were chlorogenic acid on human aldose reductase, phyllamycin A, chlorogenic acid, and brucine N-oxide on human maltase-glucoamylase, phyllamycin A on PPAR-gamma, strychnine N-oxide on pancreatic beta-cell SUR1 and strychnine on human DPP-IV with binding affinity value of -9.9 kcal/mol, -7.6 kcal/mol, -9.9 kcal/mol, -8.8 kcal/mol, and -6.2 kcal/mol, respectively. Several compounds are predicted to have potential to be developed as antidiabetic agents. However, further laboratory investigations like in vitro and in vivo assays need to be conducted.
Co-Authors Agnesia, Agnesia Aliefman Hakim Alrayan, Reza Amanda, Putri Fadillah Amelia, Nanda Arsul, Muhammad Ikhlas Baiq Maylinda Gemantari Bal’afif, Farhad Bambang Hernawan Nugroho, Bambang Hernawan Daryono Hadi Tjahjono Dewantara, Jeisen Pajar Dewi Luthfiana Diah Ayu. S Dian Handayani Djajalaksana, Susanthy Doloking, Haeria Dwi Handayani Dyke Gita Wirasisya Enggy Erwansani Erwansani, Enggy Evifani, Dinda Silvia Fendi Fendi Fong, Siau Friardi Ismed Gita Susanti Gita Susanti, Gita Hadi, Ismanurrahman Hakim, Aditia Rahman Hengki Adi. P Herlina, Santi Ibnu Fadilah Ikhlas Arsul, Muhammad Indah Indah Jaya, Farrel Septian Khairunnisa Khairunnisa Khairunnisa Lanang Rachmadi Luthfiana, Dewi maha rani Maharani Maharani, Maharani Maharani, Andi Rani Gustia MAURITZ PANDAPOTAN MARPAUNG Maya Ganda Ratna Meliasi Nora Pratamarta Muh Ikhlas Arsul Muhammad Andre Reynaldi Mutiara, Berkah Nanda Puspita. S Nugraheni Febrianti S Nur Adliani Nurcahya, Salsabila Nurdiana Nurdiana Nurul Hasanah Nurul Hidayati Nweze, Leonard Chinecherem Nyimas Rahma. K Perdana Priya Haresmita Putra, Teguh Adiyas Putri Adelia. M Putri, Stella Anatasya Putri Reza Alrayan Rico Saputra RINA SE SITINDAON Rindi Permata.S Sadaqa, Ebrahim Salsabila, Salwa Salsabilla Nur. C Saputri, Aurya Sephia Panorama Setiawati, Diah Ayu Siregar, Marsintauli Hasudungan Siti Aminah Stevia, Tessa Sukrasno Susianti Susianti Sutopo Hadi Syaiful Bahri Valentina, Febriani Wilsya, Mayaranti Wismayani, Leni Yovi Pranata Yufri Aldi Yulius Evan Christian