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All Journal Jurnal Teknosains Majalah Obat Tradisional JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Jurnal Kimia Riset Chemistry Indonesian Journal of Chemical Research Al-Khidmah PengabdianMu: Jurnal Ilmiah Pengabdian kepada Masyarakat Acta Chimica Asiana Indonesian Journal of Pharmaceutical and Clinical Research Jurnal Insan Farmasi Indonesia Media Farmasi Indonesia Jurnal Farmasi Sains dan Praktis Klinik: Jurnal Ilmiah Kedokteran dan Kesehatan Jurnal Ilmu Kedokteran dan Kesehatan Indonesia Borneo Journal of Pharmacy Medical Sains : Jurnal Ilmiah Kefarmasian Journal of Tropical Pharmacy and Chemistry Jurnal Sains dan Kesehatan Journal Pharmacy of Tanjungpura Jurnal Ilmu Kedokteran dan Kesehatan Indonesia
Bambang WIJIANTO
Universitas Tanjungpura
Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemistry Civil Engineering, Building, Construction & Architecture Economics, Econometrics & Finance Education Engineering Environmental Science Health Professions Immunology & microbiology Industrial & Manufacturing Engineering Law, Crime, Criminology & Criminal Justice Mechanical Engineering Medicine & Pharmacology Physics Public Health Social Sciences Other

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Journal : Jurnal Kimia Riset

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STUDY MOLECULES DOCKING OF ALKALOIDS IN KRATOM ON SEROTONIN TRANSPORTER (SERT), NOREPINEPHRINE TRANSPORTER (NET), AND MONOAMINE OXIDASE (MAO) Irawan, Dandi; Wijianto, Bambang; IH, Hariyanto
Jurnal Kimia Riset Vol. 8 No. 2 (2023): December
Publisher : Universitas Airlangga, Campus C Mulyorejo, Surabaya, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jkr.v8i2.50785

Abstract

Kratom (Mitragyna speciosa Korth) is a tropical plant originating from Southeast Asia that predominantly contains alkaloid compounds and can potentially maintain levels of monoamine compounds in the body to treat depression. The study aimed to examine the potential of 8 alkaloid compounds in kratom as antidepressants towards four target proteins: Serotonin Transporter (SERT), Dopamine Transporter (DOPAT), Leucine Transporter (LEUT), and Monoamine Oxidase (MAO) via molecular docking. The Pyrx program is used with exhaustiveness 106 as the protocol, and the grid is adapted to the active site of each receptor. The affinity values "‹"‹of the alkaloid compounds in kratom are mitragynine, 7-hydroxy mitragynine, speciociliatine, paynantheine, speciogynine, corynantheidine, mitraciliatine, and 9-hydroxycorynantheidine, for MAO were -7.1, -6.1, -5.7, -6.7, -5.7, -7.7, -5.7, and -5.7 kcal/ mole. All compounds bind to amino acid residues in the target protein through hydrogen and pi (Ï€) bonds. All the tested alkaloid compounds have the potential to be re-uptake inhibitors SERT, DOPAT, LEUT, and Monoamine Oxidase (MAO).
MOLECULAR DOCKING STUDY OF EPIGALLOCATECHIN GALLATE (EGCG) AS A THERAPY FOR TYPE 2 DIABETES MELLITUS Wijianto, Bambang; Arief, Ihsahnul; Yohana, Vanesha
Jurnal Kimia Riset Vol. 9 No. 1 (2024): June
Publisher : Universitas Airlangga, Campus C Mulyorejo, Surabaya, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jkr.v9i1.56399

Abstract

Epigallocatechin gallate (EGCG) has an effect in reducing sugar levels in the blood by inhibiting α-glucosidase enzyme, which is connected explicitly by hydrogen bonds and modifies the secondary structure and micro-environment of the enzyme reversibly and non-competitive. This study looks at the activity and interaction of EGCG as α-glucosidase inhibitors in the form of binding affinity and compound bonding profiles with receptors, including toxicity predictions and drug-likeness results. The research was performed in silico with molecular docking on Autodock Vina that integrated through PyRx, then viewed the compound's binding profile with receptor using Discovery Studio 2021 Client, toxicity prediction using ProTox-II and determination of drug-likeness using SwissADME based on Lipinski's rule of five guidelines. The control drugs used were acarbose and miglitol. The molecular docking results obtained that the binding affinity of EGCG is -8.4 kcal/mol while acarbose and miglitol are -13.8 kcal/mol and -5.3 kcal/mol respectively. There are amino acid residues similar to the drug control with various interactions like electrostatic, hydrophobic, and hydrogen bonds; then it has an inactive target for each toxicity parameter and has a molecular weight of 458.37 g/mol; Log P value of 1.01; H-bond donor of 8; and H-bond acceptor of 11 in the determination of drug-likeness. Based on these results, EGCG has effectiveness as α-glucosidase inhibitors predicted to be non-toxic; however, there are violations in determining drug-likeness.
Co-Authors Agus Setyawan Agus Styawan Ananda, Elcie Andhi FAHRURROJI Andhi Fahrurroji Andhi Fahrurroji Andhi FAHRURROJI Andhi Fahrurroji Andhi Fahrurroji Angellica, Grecya Annisa Larasati Nurhidayah Annisa Larasati Nurhidayah Arief, Ihsahnul Audrey Thendralie Ayu Setyaningrum Azura, Dhea Nur Badaria, Lailatul Buannata, Jordi Budiarto, Dwi Damanik, Virna Helena Dimas Achmad Mu’arif Emy OKTAVIANI Fajar Nugraha Guci Intan Kemuning Guci Intan Kemuning Hadi Kurniawan Hafrizal Riza Hamzah, Hasyrul Hariyanto IH Harum Nadyanti Usman Ihsanul Arief Inggrid Aprilia Manullang Intan Yap Irawan, Dandi Isnindar Isnindar Lidya Hafidzah Putri Liza Pratiwi Luliana, Sri Lurizma Putri Adinda Mohamad Andrie Muhammad Akib Yuswar Nadine, Shahira Audia Nanda Paramita Nasution, Nuraini Pinondang Simaremare Pinondang Simaremare, Pinondang Putri, Alifa Rapaella Fadia Tito Rafika Sari Randi Mulyana Putra Risa Indriyani Riyadh Aqilsya Amaryl Dyas Riyadh Aqilsya Amaryl Dyas Ropiqa, Meri Tendianus, Tendianus Utami, Amanda Yanasari Virna Helena Damanik Wijianto, Bambang Wijianto Yanastya, Salsa Yoana Yohana, Vanesha Yuswar, Muhammad Akib Zikri, Tan Muhamad