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All Journal The Journal of Pure and Applied Chemistry Research Pharmacon Indonesian Journal of Chemistry Jambura Journal of Chemistry Molekul: Jurnal Ilmiah Kimia Acta Chimica Asiana Hydrogen: Jurnal Kependidikan Kimia Empowerment: Jurnal Pengabdian Masyarakat Jurnal ADAM : Jurnal Pengabdian Masyarakat Molekul: Jurnal Ilmiah Kimia Jurnal Komunitas Farmasi Nasional
Ihsanul Arief
Akademi Farmasi Yarsi Pontianak
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Virtual Screening to Identification The Active Compounds from Kratom (Mitragyna speciosa) as Analgetics Arief, Ihsanul; Inderiyani, Inderiyani
Pharmacon: Jurnal Farmasi Indonesia Vol 20, No 2 (2023)
Publisher : Universitas Muhammadiyah Surakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.23917/pharmacon.v20i2.19911

Abstract

Kratom (Mytragina speciosa) is one of the endemic plants in Southeast Asia in general and Kalimantan in particular which is proven to have activities as an analgesic, sedative (antidepressant), and, antiobesity, breast anticancer, antinociceptive, CYP450 induction, anti-inflammatory, opiate, antimicrobial, and antioxidant. However, no report states the active compounds from kratom leaves that have these activities. Therefore, this study will identify the active compounds contained in kratom leaves with a virtual screening process responsible for analgesic activity along with the prediction of adsorption, distribution, metabolism, excretion, and toxicity (ADMET) properties. The virtual screening process was performed based on molecular tethering, while the prediction of ADMET properties was done with the help of a web server. The results obtained showed that the compound (-)-epicatechin was most responsible for the analgesic activity of kratom leaves. The ADMET profile of this compound predicts that it has good bioavailability and is non-toxic.
Molecular Docking of Anthraquinones from Morinda citrifolia Root as α-Glucosidase Inhibitors Tobing, Aldi; Masriani, Masriani; Arief, Ihsanul
Hydrogen: Jurnal Kependidikan Kimia Vol. 13 No. 5 (2025): October 2025
Publisher : Universitas Pendidikan Mandalika

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33394/hjkk.v13i5.17725

Abstract

Diabetes mellitus is a chronic metabolic disorder characterized by persistent hyperglycemia and remains one of the major contributors to global morbidity and mortality. The development of safer and more effective antidiabetic agents from natural products has gained increasing attention due to the limitations of current synthetic drugs. Morinda citrifolia root has been reported to contain various anthraquinone derivatives with potential bioactivity. This study aimed to evaluate the inhibitory potential of 23 anthraquinone derivatives from Morinda citrifolia root against the α-glucosidase enzyme using an in silico molecular docking approach. Molecular docking was conducted using AutoDock Vina against α-glucosidase (PDB ID: 5ZCC) after protein preparation in UCSF Chimera. The docking targeted the catalytic site containing key residues (Arg411, Gln256, and Asp327) that interact with acarbose, and interaction patterns were analyzed using BIOVIA Discovery Studio Visualizer. The results demonstrated that several compounds exhibited stronger binding affinities than the standard inhibitor acarbose (-8.4 kcal/mol), while maintaining similar interaction patterns. In particular, compound 21 (-8.9 kcal/mol, H-bond with Gln256), compound 18 (-8.7 kcal/mol, H-bond with Arg411 and Gln256), and compound 15 (-8.3 kcal/mol, H-bond with Gln256 and Asp327) emerged as the most promising candidates. These findings suggest that anthraquinone derivatives from Morinda citrifolia root may serve as potential α-glucosidase inhibitors and warrant further pharmacokinetic and experimental validation.
In Silico Study of Antidiabetic Activity Mikania Cordata as PPAR- γ Agents Oktavianti, Dian; Masriani; Arief, Ihsanul
Hydrogen: Jurnal Kependidikan Kimia Vol. 13 No. 5 (2025): October 2025
Publisher : Universitas Pendidikan Mandalika

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33394/hjkk.v13i5.18110

Abstract

Diabetes mellitus remains a significant global health problem, requiring safer and more effective therapeutic agents. Peroxisome Proliferator-Activated Receptor gamma (PPAR-γ) plays a crucial role in regulating glucose metabolism by enhancing insulin sensitivity, making it a key target in the development of antidiabetic drugs. Pioglitazone, a PPAR-γ agonist from the thiazolidinedione class, has long been used as a conventional therapy; however, its long-term use is associated with side effects such as fluid retention, weight gain, and an increased risk of heart failure. The World Health Organization recommends the development of natural-based drugs with minimal adverse effects. One promising plant candidate is Mikania cordata, which has been reported to possess antidiabetic activity and contains various bioactive compounds, including terpenoids, flavonoids, sterols, and sesquiterpenoids. This study aimed to evaluate the bioactive compounds of Mikania cordata as potential natural PPAR-γ agonists using a molecular docking approach. A total of 36 ligands from M. cordata were docked to the PPAR-γ protein (PDB ID: 2PRG), with Pioglitazone serving as the positive control. Docking was performed using PyRx with the AutoDock Vina system after ligand and protein preparation with UCSF Chimera 1.16. The docking results were analyzed using BIOVIA Discovery Studio Visualizer to identify the interactions between the ligand–protein complexes. The results showed that Cordatolide exhibited the lowest binding affinity (–9.1 kcal/mol), followed by Stigmasterol (–8.9 kcal/mol), both of which were better than Pioglitazone (–8.8 kcal/mol). Interaction analysis revealed that Cordatolide formed two hydrogen bonds with key residues ARG288 and GLY284, accompanied by stable hydrophobic interactions without any unfavorable contacts. Meanwhile, Stigmasterol also showed competitive affinity, although its stability relied solely on hydrophobic interactions without hydrogen bonding. Therefore, Cordatolide demonstrates strong potential as a natural PPAR-γ agonist with fewer side effects compared to conventional therapies. This study provides a novel finding on the potential of M. cordata as a natural PPAR-γ agonist; however, further in vitro and in vivo evaluations are required to confirm its pharmacological activity.
Study of Antioxidant Properties of Compounds from Kratom Leaves (Mitragyna speciosa) Using the Density Functional Theory (DFT) Method Arief, Ihsanul; Kurnianto, Erwan; Khairi, Syahrul
The Journal of Pure and Applied Chemistry Research Vol. 14 No. 3 (2025): Edition September-December 2025
Publisher : Chemistry Department, The University of Brawijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jpacr.2025.014.03.7943

Abstract

At least 17 compounds in kratom leaves (Mitragyna speciosa) are responsible for several pharmacological activities, one of which is antioxidant. This study examines antioxidant activity based on thermodynamic aspects in the form of HOMO-LUMO energy values, and kinetics in the form of predictions of radical quenching mechanisms. All compounds were optimized for geometry, and thermodynamic parameters were determined in the form of energy gap values (ΔE), ionization potential (IP), electron affinity (EA), hardness (η), electronic chemical potential (µ), softness (S), and electrophilicity index (Ω). The compounds that showed the most superior potential were then predicted for their radical quenching mechanisms by determining the values of bond dissociation energy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA), and electron transfer enthalpy (ETE). The results of the analysis of thermodynamic properties showed that three compounds had the most potential values, namely speciociliatine, 7-hydroxy mitragynine, and mitraphylline. The study of the radical scavenging mechanism of the three compounds shows that the compounds had antioxidant activity through the hydrogen atom transfer (HAT) mechanism.
Co-Authors . Asmirah Athiah Masykuroh Bambang Setiaji Bambang Setiaji Bambang WIJIANTO Buannata, Jordi Dian Oktavianti, Dian Hairunnisa Hairunnisa Herdaningsih, Sulastri Herlina Rasyid Husnani, Husnani Inderiyani, Inderiyani Kurnianto, Erwan Masriani . Muhammad Fachrie Nunuk Hariani Soekamto Rasyid, Herlina Ria Armunanto Ria Armunanto Riska Mardiyanti Syadza Firdausiah Syahrul Khairi Tobing, Aldi Wahyu Dita Saputri