In-silico identification of small molecule benzofuran-1,2,3-triazole hybrids as potential inhibitors targeting EGFR in lung cancer via ligand-based pharmacophore modeling and molecular docking studies

In Silico Pharmacology, Год журнала: 2023, Номер 11(1)

Опубликована: Авг. 9, 2023

Язык: Английский

---

Icariin prevents methylmercury-induced experimental neurotoxicity: Evidence from cerebrospinal fluid, blood plasma, brain samples, and in-silico investigations

Heliyon, Год журнала: 2024, Номер 10(1), С. e24050 - e24050

Опубликована: Янв. 1, 2024

Amyotrophic Lateral Sclerosis (ALS) is a fatal neurodegenerative disease that causes significant neurodegeneration. Methylmercury (MeHg) neurotoxin induces axonal neurodegeneration and motor nerve degeneration by destroying oligodendrocytes, degenerating white matter, inducing apoptosis, excitotoxicity, reducing myelin basic protein (MBP). This study examines the inhibition of SIRT-1 (silence information regulator 1), Nrf-2 (nuclear factor E2-related 2), HO-1 (heme oxygenase TDP-43 (TAR-DNA-binding 43) accumulation in context ALS, as well modulation these proteins icariin (15 30 mg/kg, orally), glycoside flavonoid with neuroprotective properties. Neuroprotective activates SIRT-1, Nrf-2, HO-1, mitigating inflammation neuronal injury disorders. In-vivo in-silico testing experimental ALS models confirmed efficacy modulating cellular targets. The addition sirtinol 10 an inhibitor helps determine effectiveness icariin. In this study, we also examined neurobehavioral, neurochemical, histopathological, LFB (Luxol fast blue) markers various biological samples, including Cerebrospinal fluid (CSF), blood plasma, brain homogenates (Cerebral Cortex, Hippocampus, Striatum, mid-brain, Cerebellum). These results demonstrate administration ameliorates mechanism underlying benefits likely related to regulating signaling pathways.

Язык: Английский

---

Elucidating the anti-cancer potential of Cinnamomum tamala essential oil against non-small cell lung cancer: A multifaceted approach involving GC-MS profiling, network pharmacology, and molecular dynamics simulations

Heliyon, Год журнала: 2024, Номер 10(6), С. e28026 - e28026

Опубликована: Март 1, 2024

Cinnamomum tamala (Buch.-Ham.) T.Nees & Eberm., or Indian Bay Leaf, is a well-known traditional ayurvedic medicine used to treat various ailments. However, the molecular mechanism of action essential oil (CTEO) against non-small cell lung cancer (NSCLC) remains elusive. The present study aims decipher targets and CTEO in treating NSCLC. GC-MS analysis detected 49 constituents; 44 successfully passed drug-likeness screening were identified as active compounds. A total 3961 4588 anti-NSCLC-related acquired. JUN, P53, IL6, MAPK3, HIF1A, CASP3 determined hub genes, while cinnamaldehyde, ethyl cinnamate acetophenone core Enrichment revealed that mainly involved apoptosis, TNF, IL17, pathways MAPK signalling pathways. mRNA expression, pathological stage, survival analysis, immune infiltrate correlation genetic alteration genes carried out. Kaplan-Meier overall (OS) curve HIF1A are linked worse Lung Adenocarcinoma (LUAD) patients compared normal patients. Ethyl cinnamaldehyde showed high binding energy with MAPK3 formed stable interactions during dynamic simulations for 100 ns. MM/PBSA van der Waals (VdW) contributions predominantly account significant portion compound within pocket MAPK3. Density functional theory most reactive least compound. exhibited selective cytotoxicity by inhibiting proliferation A549 cells sparing HEK293 cells. triggered apoptosis arresting cycle, increasing ROS accumulation, causing mitochondrial depolarisation, elevating caspase-3, caspase-8 caspase-9 levels above provides insights into pharmacological mechanisms treatment, suggesting its potential an adjuvant therapy.

Язык: Английский

---

Network Pharmacology Approach to Identify the Calotropis Phytoconstituents’ Potential Epileptic Targets and Evaluation of Molecular Docking, MD Simulation, and MM‐PBSA Performance

Chemistry & Biodiversity, Год журнала: 2024, Номер 21(5)

Опубликована: Март 27, 2024

Abstract Epilepsy originates from unusual electrical rhythm within brain cells, causes seizures. Calotropis species have been utilized to treat a wide spectrum of ailments since antiquity. Despite chemical and biological investigations, there minimal studies on their anticonvulsant activity, the molecular targets this plant constituents are unexplored. This study aimed investigate plausible epileptic phytoconstituents through network pharmacology, evaluate binding strength stability with identified targets. In detail, 125 ( C. procera gigantea ) were assessed for drug‐likeness (DL), blood‐brain‐barrier (BBB) permeability oral bioavailability (OB). Network analysis revealed that PTGS2 PPAR‐γ ranked first fourth, respectively, among top ten hub genes significantly linked antiepileptic drug Additionally, docking, dynamic (MD) simulation, Molecular Mechanics‐Poisson‐Boltzmann Surface Area (MM‐PBSA) employed validate compound‐gene interactions. Docking suggested ergost‐5‐en‐3‐ol, stigmasterol β‐sitosterol exhibit stronger affinity favorable interactions than co‐crystallized ligands both Furthermore, MD simulations MM‐PBSA calculations substantiated docking results. Combined data stigmasterol, might be best inhibitors PPAR‐γ.

Язык: Английский

---

Virtual perspectives of sanguinarine on cancer prevention and treatment through molecular dynamic study

In Silico Pharmacology, Год журнала: 2025, Номер 13(1)

Опубликована: Фев. 25, 2025

Язык: Английский

---

Matrine mediated neuroprotective potential in experimental multiple sclerosis: Evidence from CSF, blood markers, brain samples and in-silico investigations

Journal of Neuroimmunology, Год журнала: 2023, Номер 384, С. 578200 - 578200

Опубликована: Сен. 16, 2023

Язык: Английский

---

In-silico identification and exploration of small molecule coumarin-1,2,3-triazole hybrids as potential EGFR inhibitors for targeting lung cancer

Molecular Diversity, Год журнала: 2024, Номер unknown

Опубликована: Март 12, 2024

Язык: Английский

---

Anti-quorum sensing activity of α-amidoamides against Agrobacterium tumefaciens NT1: Insights from Molecular Docking and Dynamic Investigations to Synergistic Approach of Metronidazole Release from Gel Formulations

Microbial Pathogenesis, Год журнала: 2024, Номер 193, С. 106787 - 106787

Опубликована: Авг. 1, 2024

Язык: Английский

---

Phytochemistry and biological activity of Erigeron annuus (L.) Pers

Naunyn-Schmiedeberg s Archives of Pharmacology, Год журнала: 2023, Номер 396(10), С. 2331 - 2346

Опубликована: Май 13, 2023

Язык: Английский

---

Antiangiogenic potential of phytochemicals from Clerodendrum inerme (L.) Gaertn investigated through in silico and quantum computational methods

Molecular Diversity, Год журнала: 2024, Номер 29(1), С. 215 - 239

Опубликована: Апрель 28, 2024

Язык: Английский

---