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Targeting Dopamine Transporter (DAT) with Peronema canescens Bioactives: A Molecular Docking Study for Stroke-Related Pain and Sedation Management Rizki Rachmad Saputra; Rifaldi Lutfi Fahmi; Eka Novitasari; Luluil Maknun; Jeddah Yanti; Raiyan Fairozi
Helium: Journal of Science and Applied Chemistry Vol. 5 No. 1 (2025): Helium: Journal of Science and Applied Chemistry
Publisher : Study Program of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Pakuan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33751/helium.v5i1.19

Abstract

Pain and drowsiness are common symptoms of stroke recovery, which can be difficult to manage owing to neurochemical abnormalities in the dopamine system. The Dopamine Transporter (DAT) controls dopamine levels, which influences pain perception and neurological recovery. This study examines bioactive chemicals found in Peronema canescens leaves and their possible interactions with DAT. AutoDock Vina was used to perform molecular docking simulations to determine the binding affinities of Peronemin derivatives (A2, A3, and B2) to the Dopamine Transporter (DAT). The receptor structure (PDB ID: 4M48) was created by eliminating water molecules, introducing polar hydrogens, and optimizing the structure using AutoDockTools. Ligand structures were translated to the proper format, and docking was conducted using a grid box centered on DAT's active site, with an exhaustiveness value of 10. The Peronemin derivatives A2, A3, and B2 demonstrated binding affinities stronger than nortriptyline, native ligand (−10.6, −10.5, and −10.3 kcal/mol, respectively) and binding similarities ranging from 72.2% to 94.4%. These findings suggest that Peronema canescens bioactives may be promising candidates for stroke-related pain and sedative control, warranting further experimental validation.
Utilization of Lignin from Oil Palm Empty Fruit Bunches (OPEFB) for the Fabrication of Eco-Friendly Superhydrophobic Sponges Kumalasari, Meiyanti Ratna; Nainggolan, Yuni Damayanti; Nababan, Jesika; Isaura, Anastasya; Simbolon, Wenika; Togatorop, Hana Esrani; Saputra, Rizki Rachmad; Beladona, Siti Unvaresi Misonia; Saputra, Ozi Adi
Indonesian Journal of Chemical Research Vol 13 No 3 (2026): Edition for January 2026
Publisher : Jurusan Kimia, Fakultas Sains dan Teknologi, Universitas Pattimura

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30598/ijcr.2026.13-mei

Abstract

The escalation of crude oil exploitation poses significant risks of leakage and oil spills in the oceans. Therefore, this research aims to synthesize superhydrophobic sponges utilizing lignin derived from Oil Palm Empty Fruit Bunch (OPEFB) waste. Lignin was isolated from OPEFB with the addition of 15% NaOH, followed by neutralization and purification using H₂SO₄, which yielded a recovery of 30.3%. Subsequently, melamine sponges were modified via a facile dip-coating technique using a mixture of lignin, Polydimethylsiloxane (PDMS), and (3-aminopropyl)triethoxysilane (APTES). The physicochemical properties and material performance were characterized using 1H-NMR, FTIR, and Water Contact Angle (WCA) measurements. 1H-NMR analysis confirmed the successful isolation of the lignin structure, while FTIR spectra verified the effective deposition of the silane-lignin layer on the sponge skeleton. Contact angle analysis results indicated a significant surface transformation, where the sponge shifted from a superhydrophilic nature 0° to a highly superhydrophobic state (170.91°). With such performance, this material holds great potential as an effective, eco-friendly adsorbent for oil spill remediation in aquatic environments.
Co-Authors Abdul Mannan Abed Nego Purba Abidin, Muh Rais Alfanaar, Rokiy Alonge, Titus Adeyemi Anggun Tanduwinata Anista, Anista Ansori Rahman Ariska, Risya Aulanni'am Aulanni'am Ayu Puspita Sari Bela D Chian-Yi Liu Citrariana, Shesanthi Decenly Decenly Decenly, Decenly Dicky Perwira Ompusunggu Dominikus Diki Wahyudi Dongoran, Junita Dwijayanti, Rts. Sherly Eka Novitasari Erwin Prasetya Toepak Esintia Kristia Fahmi, Rifaldi Lutfi Fauziah, Anisa Rahma Gracia, Amanda Natania Gunawan, Yohanes E Gunawan, Yohanes Edy Haliza , Nur Harianja, Henrigen Helmi Auliyah Istiqomah Imelya, Marsya Isaura, Anastasya Jamilah Jamilah Jeddah Yanti Jeddah Yanti Junita Dongoran Kalalinggi, Septaria Yolan Liu, Chian-Yi Luluil Maknun Maknun, Luluil Mannan, Abdul Marvin Horale Pasaribu Mokhamat Ariefin Muh Rais Abidin Muhammad Priyadi Nababan, Jesika Nainggolan, Yuni Damayanti Ni Luh Kemmy Caesaria Ni Wayan Prema Mulya Sari Oksal, Efriyana Okta Prianus Ozi Adi Saputra, Ozi Adi Paksi, Pandu Gizta Rapi Pramudita, Dimas Prianus, Okta Purba, Abed Nego Qaiyimah, Dinil Raiyan Fairozi Reny Rosalina, Reny Retno Agnestisia Rian Ka Praja Riandy Putra Rifaldi Lutfi Fahmi Sari, Meiyanti Ratna Kumala Simangunsong, Sri Yulandari Simbolon, Wenika Sisilya, Tahsya Amanda Siska, Amelia Siti Misbah Aisah Siti Unvaresi Misonia Beladona Sugiyani, Tina Sulistiawati, Putri Suma, Joy Angel Aria syarpin, syarpin Tampubolon, Mulani Jeni Lestari Thathit Suprayogi Titus Adeyemi Alonge Togatorop, Hana Esrani Togi Tampubolon Togi Tampubolon Wulandari, Oktavia Rahmi Yahya Febrianto Yanti, Helda Yuliana Yuliana Yuliana Yuneta, Yuneta