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All Journal Biology, Medicine, & Natural Product Chemistry SIMBIOSA Jurnal Bioteknologi & Biosains Indonesia (JBBI) Jurnal Bioteknologi & Biosains Indonesia
Ihsan, Kharisul
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Education Environmental Science Health Professions Medicine & Pharmacology Public Health

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In Silico Molecular Docking and ADMET Evaluation of Active Compounds from Acalypha indica L. Against the HER2 Breast Cancer Target Savitri, Lisa; Ihsan, Kharisul; Kasimo, Elfred Rinaldo; Krissanjaya, Rochmad
Biology, Medicine, & Natural Product Chemistry Vol 15, No 1 (2026)
Publisher : Sunan Kalijaga State Islamic University & Society for Indonesian Biodiversity

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14421/biomedich.2026.151.45-51

Abstract

Breast cancer is one of the leading causes of cancer-related mortality in women worldwide, and overexpression of human epidermal growth factor receptor 2 (HER2) is associated with aggressive tumor progression, poor prognosis, and treatment resistance. Natural compounds are increasingly explored as safer anticancer candidates due to their structural diversity and lower toxicity profiles. Acalypha indica L., a traditional medicinal plant widely used in Asia, contains numerous phytochemicals with reported antioxidant and cytotoxic activities. This study investigates the binding affinity and pharmacokinetic potential of major A. indica phytochemicals against HER2 using in silico molecular docking and ADMET predictions. Twelve bioactive compounds were selected: quercetin, kaempferol, luteolin, rutin, isoquercitrin, caffeic acid, ferulic acid, esculetin, lupeol, beta-sitosterol, stigmasterol, and acalyphin. Docking was performed using AutoDock Vina against HER2 (PDB ID: 3PP0). Kaempferol (-10.2 kcal/mol), quercetin (-9.8 kcal/mol), and luteolin (-9.3 kcal/mol) showed the highest affinity, interacting strongly with key residues within the HER2 ATP-binding pocket. ADMET analysis indicated that kaempferol, quercetin, and luteolin possessed favorable oral bioavailability and safety characteristics. These findings suggest that A. indica contains promising HER2-targeting phytochemicals that warrant further investigation through in vitro and in vivo studies.
In Silico Study of the Antibacterial Activity of Acalypha indica L. Compounds Against Staphylococcus aureus DNA Gyrase Protein Savitri, Lisa; Ihsan, Kharisul; Kasimo, Elfred Rinaldo
Biology, Medicine, & Natural Product Chemistry Vol 15, No 1 (2026)
Publisher : Sunan Kalijaga State Islamic University & Society for Indonesian Biodiversity

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14421/biomedich.2026.151.137-141

Abstract

Flavonoids from Acalypha indica exhibit potential antibacterial activity against Staphylococcus aureus, particularly through inhibition of DNA gyrase B. This study evaluated molecular interactions of mauritanin, acalyphin, quercetin, and kaempferol using in silico approaches, including molecular docking, molecular dynamics simulation, and ADMET prediction. Docking results showed that mauritanin had the lowest binding energy (-8.5 kcal/mol) and formed stable interactions with key residues in the active site, corroborated by 50 ns molecular dynamics simulations. Pharmacokinetic and drug-likeness predictions indicated that mauritanin and acalyphin had favorable profiles, with high gastrointestinal absorption and low toxicity risk. The other flavonoids showed higher permeability across the central nervous system, potentially beneficial for CNS-targeted therapies. These findings support mauritanin as a promising lead compound for novel antibacterial agent development, warranting further in vitro and in vivo validation.
In Silico Study of Bioactive Compounds from Acalypha indica L. Interacting with the COX-2 Receptor as Potential Anti-Inflammatory Candidates Savitri, Lisa; Ihsan, Kharisul; Krissanjaya, Rochmad; Kasimo, Elfred Rinaldo
Biology, Medicine, & Natural Product Chemistry Vol 15, No 1 (2026)
Publisher : Sunan Kalijaga State Islamic University & Society for Indonesian Biodiversity

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14421/biomedich.2026.151.31-37

Abstract

Acalypha indica L. is a medicinal herb traditionally used across Asia for treating inflammation-related conditions. Although several studies report anti-inflammatory activity in its extracts, little is known about the molecular interaction of its individual phytochemicals with cyclooxygenase-2 (COX-2)—a validated therapeutic target for inflammatory diseases. This study fills this gap by performing a comprehensive in silico analysis of 20 major bioactive compounds of A. indica using molecular docking, binding interaction profiling, and ADMET predictions. Docking against the COX-2 receptor (PDB: 3LN1) using AutoDock Vina revealed that rutin (-10.4 kcal/mol), kaempferol-3-O-rutinoside (-10.1 kcal/mol), quercetin (-9.6 kcal/mol), and luteolin (-9.3 kcal/mol) demonstrated strong predicted affinity and stable interactions with key residues Arg120, Tyr355, and Tyr385, comparable to celecoxib (-10.8 kcal/mol). ADMET profiling showed that aglycone flavonoids possessed more favorable drug-likeness properties than glycosides. These results suggest that A. indica contains multiple promising lead compounds for future COX-2 inhibition studies and highlight the molecular mechanisms supporting its ethnomedicinal use as an anti-inflammatory agent.
Co-Authors Elfred Rinaldo Kasimo, Elfred Rinaldo Hilmi, Mochamad Hanif Rochmad Krissanjaya savitri, Lisa Yanti, Novirma