Repurposing of dipeptidyl peptidase FDA-approved drugs in alzheimer’s disease using network pharmacology and in-silico approaches

Computational Biology and Chemistry, Journal Year: 2025, Volume and Issue: 116, P. 108378 - 108378

Published: Feb. 8, 2025

Language: Английский

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Investigate the binding of pesticides with the TLR4 receptor protein found in mammals and zebrafish using molecular docking and molecular dynamics simulations

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Oct. 18, 2024

The widespread use of pesticides poses significant threats to both environmental and human health, primarily due their potential toxic effects. study investigated the cardiovascular toxicity selected pesticides, focusing on interactions with Toll-like receptor 4 (TLR4), an important part innate immune system. Using computational tools such as molecular docking, dynamics (MD) simulations, principal component analysis (PCA), density functional theory (DFT) calculations, ADME analysis, this identified C160 having lowest binding affinity (-8.2 kcal/mol), followed by C107 C165 (-8.0 kcal/mol). RMSD, RMSF, Rg, hydrogen bond metrics indicated formation stable complexes between specific TLR4. PCA revealed structural changes upon ligand binding, affecting stability flexibility, while DFT calculations provided information about stability, reactivity, polarity compounds. studies highlighted solubility, permeability, metabolic C107, C160, C165, suggesting for bioavailability impact toxicity. exhibit higher bioactivity scores, indicating favourable absorption, metabolism, distribution properties. also violated rule where weight is greater than 500 g/mol. Further, NCI post MD conformations confirmed ligands at pocket. shed light mechanisms pesticide-induced toxicity, aiding in development strategies mitigate harmful effects health.

Language: Английский

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Investigating the potential compounds of Kalanchoe pinnata plant for the treatment of Inflammation utilizing molecular docking and molecular dynamic simulation approach

Published: April 1, 2025

Language: Английский

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Computational investigations of flavonoids as ALDH isoform inhibitors for treatment of cancer

SAR and QSAR in environmental research, Journal Year: 2024, Volume and Issue: 35(10), P. 837 - 875

Published: Oct. 2, 2024

Human aldehyde dehydrogenases (ALDHs) are a group of 19 isoforms often overexpressed in cancer stem cells (CSCs). These enzymes play critical roles CSC protection, maintenance, progression, therapeutic resistance, and poor prognosis. Thus, targeting ALDH offers potential for innovative treatments. Flavonoids, known their ability to affect multiple cancer-related pathways, have shown anticancer activity by downregulating specific isoforms. This study aimed evaluate 830 flavonoids from the PubChem database against five (ALDH1A1, ALDH1A2, ALDH1A3, ALDH2, ALDH3A1) using computational methods identify potent inhibitors. Extra precision (XP) Glide docking MM-GBSA free binding energy calculations identified several with high affinities. MD simulation highlighted 1, 2, 18, 27, 42 as inhibitors each isoform, respectively. Flavonoid 10 showed affinities ALDH3A1, emerging multi-ALDH inhibitor. ADMET property evaluation indicated that promising hits acceptable drug-like profiles, but further optimization is needed enhance efficacy reduce toxicity, making them more effective future treatment.

Language: Английский

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Current insights and future perspectives of In silico molecular docking in dengue virus proteins inhibition: A review

Aspects of Molecular Medicine, Journal Year: 2024, Volume and Issue: 4, P. 100050 - 100050

Published: July 18, 2024

Mosquito-borne diseases such as dengue, yellow fever, chikungunya, Zika, malaria, Japanese encephalitis, West Nile and elephantiasis pose significant public health threats globally. Dengue virus (DENV), transmitted primarily by Aedes mosquitoes, infects millions annually, particularly in tropical subtropical regions. The virus, belonging to the Flaviviridae family, comprises four serotypes (DENV-I DENV-IV) with distinct structural non-structural proteins. Transmission occurs through mosquito bites, predominantly aegypti albopictus. In 2022, India reported 223,251 dengue cases 308 fatalities, underscoring urgent need for effective control strategies beyond synthetic drugs due their costs adverse effects. Plant-derived compounds have emerged promising alternatives biological origin, safety profile, diverse pharmacological activities, including antiviral properties. This review focuses on application of molecular docking techniques evaluate interaction between plant-derived phytochemicals key viral proteins, NS1, NS2A, NS2B, NS3, NS4A, NS4B, NS5. Phytochemicals apigenin, hesperidin, kaempferol, myricetin demonstrated binding affinity potential inhibition crucial enzymes, highlighting therapeutic promise. Studies from medicinal plants like Tanacetum parthenium, Silybum marianum, Cyamopsis tetragonoloba, Astragalus spp. further support efficacy plant-based therapies against dengue. findings underscore inhibit replication protein activity, offering a novel avenue developing treatments. Molecular simulations provided insights into interactions guiding future research drug development efforts. comprehensive consolidates current knowledge antivirals emphasizing role integrated vector management strategies.

Language: Английский

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Structure-based screening of FDA-approved drugs and molecular dynamics simulation to identify potential leukocyte antigen related protein (PTP-LAR) inhibitors

Computational Biology and Chemistry, Journal Year: 2024, Volume and Issue: 113, P. 108264 - 108264

Published: Oct. 30, 2024

Language: Английский

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Therapeutic potential inhibitor for dipeptidyl peptidase IV in diabetic type 2: in silico approaches

3 Biotech, Journal Year: 2024, Volume and Issue: 15(1)

Published: Dec. 27, 2024

Language: Английский

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