Aug 2026· Journal multidisciplinary science· Vol 4, pp. 5692-5702· 0 citations· 23 references
TL;DR
This in silico study evaluated 12 bioactive compounds from an ethanolic extract of M. oleifera as potential inhibitors of this molecular target and identified quercetin, apigetrin, chlorogenic acid, ellagic acid, and naringenin as the most promising candidates.
Abstract
Conventional anti-inflammatory drugs may cause serious adverse effects, creating a need for safer plant-derived therapeutic candidates. Although Moringa oleifera has recognized biological potential, computational evidence regarding the anti-inflammatory activity of its phytoconstituents against prostaglandin D₂ 11-ketoreductase (AKR1C3; PDB ID: 1S2A) remains limited. This in silico study evaluated 12 bioactive compounds from an ethanolic extract of M. oleifera as potential inhibitors of this molecular target. Pharmacokinetic properties and oral bioavailability were predicted using SwissADME according to Lipinski’s rule of five. Molecular docking was subsequently performed using Molecular Operating Environment 2019 to evaluate ligand–receptor binding affinities based on Gibbs free energy (ΔG) and root-mean-square deviation (RMSD). The physicochemical assessment showed that 11 compounds had favorable predicted membrane permeability and systemic absorption, whereas rutin violated Lipinski’s criteria. Docking analysis identified quercetin, apigetrin, chlorogenic acid, ellagic acid, and naringenin as the most promising candidates. These compounds exhibited the lowest ΔG values and stable binding conformations, with RMSD values below 2.0 Å. The findings indicate that these five phytoconstituents have favorable predicted interactions with AKR1C3 and may possess potential anti-inflammatory activity associated with PGD₂ metabolism. Accordingly, they represent promising lead compounds for developing selective plant-derived anti-inflammatory agents. This study provides a computational foundation for future molecular dynamics simulations and clinical validation.
Bioactive compounds derived from medicinal plants have attracted considerable scientific interest because of their diverse biochemical properties and potential antioxidant-related activities. Peronema canescens is traditionally used in herbal medicine and contains phytochemical constituents with potential biological activity. In this study, an in silico approach was used to evaluate bioactive compounds from sungkai leaves for their potential to modulate superoxide dismutase (SOD) allosterically. This important antioxidant enzyme protects against oxidative stress. The study included Lipinski screening, bioavailability prediction, toxicity prediction, and molecular docking analysis targeting the predicted allosteric region of SOD. In addition, global and local chemical reactivity descriptors and bioactivity-related properties were analyzed to support preliminary structure–activity relationship (SAR) assessment. Among the screened compounds, CHEMBL1407860 demonstrated acceptable predicted pharmacokinetic and toxicity profiles. It showed a higher docking score at the predicted allosteric site of SOD than D-trehalose (6.128 kcal/mol vs 5.183 kcal/mol) within the YASARA scoring framework. Residue-interaction analysis indicated potential binding interactions near the enzyme's predicted allosteric region. However, these findings are based solely on computational prediction and do not confirm enzymatic activation or therapeutic efficacy. Therefore, CHEMBL1407860 may be considered a computationally prioritized candidate for further investigation as a possible SOD allosteric-binding compound. Additional molecular dynamics simulations, biochemical enzyme assays, and cellular studies are required to validate its biological activity and mechanism of action.
R. Setiarto, Muhammad Marsha Azzami Hasibuan, Dimas Andrianto· Biointerface Research in App...· 0 citations
Diabetes mellitus is a significant global metabolic
illness necessitating the creation of safer and more
effective treatment medicines. This study aimed to
evaluate the antidiabetic potential of Oxalis latifolia
leaf ethanolic extract using an integrated approach of
GC–MS profiling, in silico molecular docking and in
vitro enzyme inhibition assays. GC–MS study showed
22 bioactive chemicals, with n-hexadecanoic acid, 9-
oximino-2,7-diethoxyfluorene and echitamine as main
ingredients. Molecular docking demonstrated robust
interactions between chosen phytocompounds and
diabetes-associated target enzymes, with binding
affinities between −3.8 and −8.5 kcal/mol. Echitamine
and 9-oximino-2,7-diethoxyfluorene demonstrated the
highest affinity for α-glucosidase (−8.5 kcal/mol),
indicating significant inhibitory potential.
In vitro studies exhibited moderate inhibition of αglucosidase and α-amylase, with IC₅₀ values of 183.25
µg/mL and 226.73 µg/mL respectively in contrast to
acarbose (46.12 µg/mL and 44.57 µg/mL). The data
collectively suggest that Oxalis latifolia exhibits
significant antidiabetic activities, underscoring its
potential as a natural resource for future
pharmacological research.
Unknown authors· Research journal of chemistr...· 0 citations
BACKGROUND
Phyllanthus emblica L. (PE) is a traditional medicinal and edible plant with cardiovascular protective potential, but its bioactive compounds and molecular targets are unclear. This study aimed to identify the core in vivo bioactive compounds and elucidate their mechanisms in attenuating lipid deposition and endothelial inflammation via the Hippo-YAP signal pathway.
METHODS
UPLC-Q-Exactive-MS was utilized to profile constituents in PE extract, medicated rat serum, and zebrafish tissues. An in vitro ox-LDL-induced HUVEC model and an in vivo high-cholesterol diet induced zebrafish model were established to analyze the efficacy and mechanism of the drug and its bioactive compounds. Molecular docking, Drug Affinity Responsive Target Stability (DARTS), Cellular Thermal Shift Assay (CETSA), and Surface Plasmon Resonance (SPR) were employed to verify direct drug-target interactions.
RESULTS
128 compounds were identified in extract, and 14 and 8 absorbed constituents in serum and tissues, respectively. Intersection analysis and functional screening pinpointed corilagin and ethyl gallate as primary bioactives. They directly bound YAP with high affinity, enhancing its thermal and proteolytic stability, facilitating phosphorylation and cytoplasmic sequestration, and preventing nuclear translocation and pro-inflammatory gene transcription. In vivo, PE extract and compounds significantly reduced vascular lipid plaques, TC/TG/LDL-C, and inflammatory markers CONCLUSIONS: PE protects against endothelial injury and lipid deposition through corilagin and ethyl gallate, which directly bind YAP, enforcing cytoplasmic retention and shutting down inflammation, offering a natural YAP-targeted strategy for cardiovascular protection.
Wenchi Yu, Rui Chen, Jie Li et al.· Fitoterapia· 0 citations
Natural products are a prominent source of structurally diverse bioactive molecules for anticancer drug discovery. Among these, anthraquinones are a class of compounds with antioxidant, anti-inflammatory, antimicrobial, and anticancer activities. Damnacanthal is a naturally occurring anthraquinone from Morinda citrifolia L., which has been reported to possess diverse biological activities; however, its detailed experimental characterisation and in silico analysis are lacking. The current study aimed to isolate Damnacanthal from M. citrifolia and evaluate its antioxidant activity. In addition, the cytotoxic potential of the compound was assessed against Dalton's lymphoma ascites (DLA) cells. The drug-likeness and pharmacokinetic properties of the compound were predicted in silico. The compound isolated from M. citrifolia was identified as Damnacanthal through UV-Vis, FTIR, 1H, and 13C NMR, and LC-HRMS spectroscopy. Damnacanthal showed significant antioxidant activity through the FRAP assay. The compound exhibited cytotoxic potential against Dalton's lymphoma ascites cells in a concentration-dependent manner. Furthermore, the compound showed excellent physicochemical properties, oral drug likeness, and promising pharmacokinetic properties. The present study demonstrated that Damnacanthal is a potential natural anticancer candidate for further drug discovery and development. This study also highlighted the recent trends in AI-driven drug discovery for anticancer drug development, including QSAR, ADMET prediction, molecular docking, molecular dynamics simulation, XAI, and generative AI for de novo design. Although AI-driven approaches were not used in the present study, the results provide an AI-ready dataset to explore the anticancer potential of Damnacanthal and other anthraquinone derivatives for anticancer drug discovery and development.
Keywords: Morinda citrifolia; Damnacanthal; Anticancer activity; In silico; AI-assisted drug discovery
Lovely Jacob Aloor, Sneha Joshy, Moly Pp et al.· International Journal of Tec...· 0 citations
This computational study highlights the potential of flavonoid compounds from D. esculentum as promising natural candidates for anti-acne applications and supports the use of molecular docking and pharmacokinetic prediction as effective preliminary approaches for exploring drug potential.
Fathul Zannah, Nurul Fajeriyati· Journal of Tropical Life Sci...· 0 citations
Dyslipidemia is a major risk factor for cardiovascular diseases, characterized by elevated total cholesterol and LDL levels. Statins, as first-line therapy, have certain limitations, highlighting the need for safer alternative candidates. Garlic (Allium sativum L.) contains various bioactive compounds with potential cholesterol-lowering activity. This study aimed to evaluate the potential of garlic active compounds as inhibitors of HMG-CoA reductase using an in silico approach. The methods included Lipinski’s Rule of Five analysis, ADME-Tox prediction, pharmacophore modeling, and molecular docking using AutoDock against the HMG-CoA reductase receptor (PDB ID: 3CCW), with simvastatin as a positive control. The results showed that all tested compounds met the drug-likeness criteria. ADME-Tox prediction indicated favorable absorption and distribution profiles for most compounds, although potential mutagenicity was observed. Pharmacophore modeling and molecular docking results revealed that tryptophan exhibited the best binding affinity with a binding energy of −6.39 kcal/mol and an inhibition constant of 20.68 μM, along with amino acid interactions similar to simvastatin. Therefore, tryptophan has potential as a cholesterol-lowering drug candidate, although further studies are required to address its safety profile.
M. Ali, Daffa, Vannisa Artasya et al.· Indo J Chem Res· 0 citations
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