Phytoflavonoids as alternative therapeutic effect for melanoma: Integrative Network pharmacology, molecular dynamics and drug-likeness profiling for lead discovery

Computational Biology and Chemistry, Год журнала: 2025, Номер 117, С. 108390 - 108390

Опубликована: Фев. 22, 2025

Язык: Английский

---

Synthesis, spectroscopic analysis, and computational-based investigations on ‘azo-coumarin-Co(II)-galangin’ hybrids exhibit multipotential activities

Journal of Biomolecular Structure and Dynamics, Год журнала: 2024, Номер unknown, С. 1 - 12

Опубликована: Март 14, 2024

The present study synthesized a series of cobalt (II) metal ion frame hybrid candidates (6a–6f) bearing phyto-flavonol galangin with substituted aryl diazenyl coumarins, and further structural confirmation was validated by various spectral techniques, including NMR, ATR-FTIR, UV-vis, HPLC, XRD, etc. Therapeutic potency investigated via PASS (prediction activity spectra for substances), molecular docking, dynamics simulation, prediction toxicity, pharmacokinetics, drug-likeness scores, along the highest occupied orbital (HOMO), lowest unoccupied (LUMO), their energy gaps (ΔEH–L) to locate most potential therapeutic candidates. (Pa > Pi score) showed that proposed complexes have kinase inhibitors, antioxidative, antischistosomal activities docking scores (> −7 kcal/mol) against selected targeted enzymes. Further, MD-simulation (RMSD, RMSF, Rg, H-bonds) complex, 'HER2-6d', minimum deviation similar standard drug (lapatinib) at 100 ns, indicating 6d could be noncovalent anticancer inhibitor. In addition, possess non-toxic ideal drug-ability profiles, positive electron space in an excited state increases binding affinity towards target Among all six ligands, 6c were two multipotent agents from above analyses. summary, this feasible approach utilization phytochemicals mainstream applications, where bioinformatics tools help select lead candidate early stage guide higher experimental success proceeding

Язык: Английский

---

Virucidal Activity of Tiliacorinine, Dioscorine, Racemosol, and Terrein against Influenza A Virus (H1N1), Coronavirus 229E, SARS-CoV-2, and Enterovirus 71

Journal of Infection and Public Health, Год журнала: 2025, Номер 18(4), С. 102699 - 102699

Опубликована: Фев. 12, 2025

Emerging infectious diseases such as COVID-19 and Disease X, which was detected in the Democratic Republic of Congo early December 2024, underscore importance developing new virucidal, antiviral, antimicrobial compounds. The virucidal activity natural products, including tiliacorinine (1), dioscorine (2), racemosol (3), terrein (4), against influenza A virus (H1N1), human coronavirus 229E (HCoV-229E), severe acute respiratory syndrome 2 (SARS-CoV-2), enterovirus 71 (EV71) were evaluated using American Society for Testing Materials E1053-20 method. Racemosol (3) from Bauhinia malabarica had most potent H1N1, HCoV-229E, SARS-CoV-2 viruses, followed by a metabolite fungus Aspergillus terreus. exhibited with log reduction 4 (99.99 % viral reduction) at concentration 0.1250 mg/mL. alkaloids (1) Tiliacora triandra (2) Dioscorea hispida weaker than (4). Compounds 1, 2, showed weak EV71 virus, while displayed moderate 3.813 This work underscores products sources agents, may be useful future threats emerging re-emerging diseases.

Язык: Английский

---

Target-specific high-throughput screening of anti-inflammatory phytosteroids for autoimmune diseases: A molecular docking-dynamics simulation approach

Steroids, Год журнала: 2025, Номер unknown, С. 109601 - 109601

Опубликована: Март 1, 2025

Язык: Английский

---

A short synthesis of carbohydrate derived N-benzyl aminocyclopentitols through N-O bond cleavage of the corresponding isoxazolidine derivatives: Evaluation of their anticancer properties using in vitro and in silico studies

Carbohydrate Research, Год журнала: 2025, Номер unknown, С. 109465 - 109465

Опубликована: Март 1, 2025

Язык: Английский

---

Isoflavone-Rich Extract of Trifolium resupinatum: Anti-obesity Attributes with In Silico Investigation of Its Constituents

Revista Brasileira de Farmacognosia, Год журнала: 2024, Номер 34(3), С. 522 - 535

Опубликована: Янв. 2, 2024

Abstract Trifolium resupinatum L., Fabaceae, aqueous methanol leaf extract was selected to mitigate some obesity-associated risk factors validate the possibility of further developing herbal drugs. Chromatography and spectrophotometric techniques verified 14 phenolics, five which were first isolated from plant identified as 6''- O -acetyl ononin, genistin, daidzin, sissotrin, astragalin. Further phytochemical characterization performed via liquid chromatography-electrospray ionization-mass spectrometry assisted by a spectral similarity molecular network. In total, 81 metabolites tentatively annotated including 69 species-first dereplications. Two major isolates (formononetin pseudobaptigenin) along with investigated for an in vitro pancreatic lipase inhibition assay. They showed notable effects IC 50 values (µg/ml): 47.2 ± 1.1, 112.8 1.23, 471.32 0.8, respectively, incomparable orlistat (23.8 0.64). Preliminary vivo assay (25 mg/kg extract, daily, 8 weeks) displayed weight loss interest promising advancement serum triacylglycerides, total cholesterol, glucose levels. Molecular docking studies confirmed binding score formononetin pseudobaptigenin near active sites highlighted affinity other enzyme. Several passed Lipinski’s law drug-likeness test, whereas SwissADME radar that all constituents fall within acceptable bioavailability zone. Therefore, combination flavonoids, especially isoflavones, could be regarded drug-like agents protection against obesity-induced metabolic complaints. Graphical

Язык: Английский

---

Antibacterial Activity, Toxicity and Drug-Likeness Profiles of Woodfordia fruticosa-Derived Metabolites Using Computational-Aided Drug Design Platform

International Journal of experimental research and review, Год журнала: 2024, Номер 42, С. 249 - 261

Опубликована: Авг. 30, 2024

This study presents a comprehensive investigation into the phytoconstituents reported from Woodfordia fruticosa (L.) Kurz leaf and flower extracts using gas chromatography-mass spectrometry (GC-MS) analysis, along with some existing phytochemicals, to explore their potential antibacterial properties through molecular docking studies. Followed by bio-assay-guided leave extraction two solvent systems, i.e., methanol (polar) petroleum ether (non-polar), was used further subjected GC-MS identify quantify various secondary metabolites. Based on spectral intensity volume area, total of 28 compounds (P1 P28) have been selected analyses, an additional 14 (P29 P42) previous reports were for studies against DNA gyrase subunit B (GryB) Escherichia coli (PDB ID: 7P2M) Staphylococcus aureus 5D7R) novobiocin as standard. Further, score or binding affinity (kcal/mol.) each ligand investigated, where 4,5-dihydro-4,4-undeca methylene-2-phenyl-1,3-oxazin-6-one (P20) -8.4 kcal/mol., GC-MS-derived group chrysophanol-8-O-β-d-glucopyranoside (P37) -9.7 phytochemical groups antibacterial. The predicted toxicity drug-ability profiles also suggested that candidates displayed comparatively higher non-toxic but lower drug-likeness than groups. integrative approach explores W. responsible activity crude providing insights in selection lead agent cost-effective computer-aided drug design platform accelerate discovery chance experimental success.

Язык: Английский

---

Multimodal antibacterial potency of newly designed and synthesized Schiff's/Mannich based coumarin derivatives: potential inhibitors of bacterial DNA gyrase and biofilm production

RSC Advances, Год журнала: 2024, Номер 14(43), С. 31633 - 31647

Опубликована: Янв. 1, 2024

The briskened urge to develop potential antibacterial candidates against multidrug-resistant pathogens has motivated the present research study.

Язык: Английский

---

Coumarin derivatives against diabetics: a systematic target-specific drug repurposing approach via molecular docking-dynamic simulation

Journal of Taibah University for Science, Год журнала: 2024, Номер 19(1)

Опубликована: Дек. 19, 2024

Coumarin derivatives (CDs) possess diverse pharmacological properties, but their antidiabetic potential is not fully explored. In this perspective, we selected 108 plant-derived CDs and investigated potency, taking a panel of putative targets: AKT1, ACACB, CDK4, α-amylase, GLUT1, PTP1B in computer-aided drug design (CADD) platform. addition, predicted toxicity, pharmacokinetics, bioavailability, ability profiles CDs. Further, molecular dynamics (MD) simulations were employed to observe the dynamic behaviour two (sanandajin or SANA, sinkianone SINK) standards (glimepiride G resveratrol RESV) with AKT1 at 100 nanoseconds. Overall, findings reveal that SANA SINK exhibited stronger binding affinities than lesser toxicity favorable drug-ability use as bioactive therapeutic agents for management diabetics. The systematic CADD analyses are able locate encourage further experimental studies mainstream applications.

Язык: Английский

---

Exploring the Potency of Antiviral Marine Alkaloids Against Japanese encephalitis and Ebola virus: A Computational-Based Assessment for Drug Repurposing Applications

International Journal of experimental research and review, Год журнала: 2024, Номер 37, С. 149 - 158

Опубликована: Март 30, 2024

In the twenty-first century, there have been a number of outbreaks, beginning with dengue, swine flu, Nipah, Ebola, chikungunya, and Zika, which were continuously outbreaks in some specific regions. The mosquito-transmitted flavivirus Japanese encephalitis (JE) virus, similar to dengue fever West Nile viruses, negative-single-stranded Ebola virus (EBOV) are two most emerging WHO's most-prioritized diseases. Natural products always served as an alternative mainstream drugs emergencies. Thus, due their excellent antiviral activity, present study focused on marine alkaloids assessed potency against JE EBOV viruses. Using various bioinformatics tools, we selected 60 different for anti-JE activity RNA-dependent RNA polymerase (PDB ID: 4HDG), NS3-helicase 2Z83), NS5-protease 4K6M), well anti-EBOV efficacy targeting nucleoprotein 4Z9P), viral protein 24 4M0Q), 40 3TCQ). Based previous records combined molecular docking scores, physicochemical, toxicity, pharmacokinetic, drug-ability profiles, researchers concluded that manzamines A, F, X 6-deoxymanzamine 8-hydroxymanzamine may be best among all candidates EV infection control. summary, exhibit need explored more bioactive drug discovery, where tools cost-effective, resource-efficient, time-saving platform than traditional discovery modules locate lead used medicine health conditions.

Язык: Английский

---