Advances in protein chemistry and structural biology, Journal Year: 2024, Volume and Issue: unknown
Published: Jan. 1, 2024
Language: Английский
Naunyn-Schmiedeberg s Archives of Pharmacology, Journal Year: 2024, Volume and Issue: unknown
Published: Nov. 28, 2024
Language: Английский
Citations
4
Discover Chemistry., Journal Year: 2025, Volume and Issue: 2(1)
Published: March 18, 2025
Language: Английский
Citations
0
ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(14)
Published: April 1, 2025
Abstract Malaria has been a global health burden despite means of diagnosis, preventive, and therapeutic measures are well practiced. The major obstacles resistance to drugs insecticide by the female anopheles mosquito. search for an effective safe antimalarial drug is dire importance, in this regard, phytochemicals‐based formulations from natural products were explored computational approach. heat‐shock protein 70x Plasmodium falciparum ( Pf Hsp70x), responsible virulence endothelial attachment host stands as good druggable target. capability alkaloids present Polyalthia longifolia binding with receptor was assessed molecular docking calculations six different molecules distinctly showed better scores (from −14.3 −14.0 kcal/mol) than that native ligand (−9.4 kcal/mol). (R)‐3‐(3,4‐dimethoxyphenyl)‐6‐hydroxy‐7,8‐dimethoxy‐2‐methyl‐3,4‐dihydroisoquinolin‐1(2H)‐one (5AD) (S)‐2,9,11‐trihydroxy‐3,10‐dimethoxy‐5,6,13,13a‐tetrahydro‐8H‐isoquinolino[3,2‐a]isoquinolin‐8‐one (5M) formed spatially thermodynamically stable adducts determined dynamics simulations. normal functioning Hsp70x could be halted treatment disease achieved. hit molecules, 5AD 5M druglike properties bioavailability along safety features comparable reference silico approach recommended experimental verification.
Language: Английский
Citations
0
Journal of King Saud University - Science, Journal Year: 2024, Volume and Issue: 36(11), P. 103558 - 103558
Published: Nov. 27, 2024
Language: Английский
Citations
1
PLoS ONE, Journal Year: 2024, Volume and Issue: 19(12), P. e0301747 - e0301747
Published: Dec. 12, 2024
Dengue poses a persistent and widespread threat with no effective antiviral drug available till now. Several inhibitors have been developed by targeting the viral non-structural proteins including methyl transferase (NS5) of dengue virus possible therapeutic values. In this work, virtual screening, molecular docking, dynamics simulations (200 ns), assessments free energy changes carried out to identify potential candidates from database flavonoids ( ca . 2000) that may good curative disease. The binding affinity flavonoids, namely Genistein-7-glucoside (FLD1), 6’–O-Acetylgenistin (FLD2), 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-yl]oxychromen-4-one (FLD3), Glucoliquiritigenin (FLD4), Chrysin-7-O-glucoronide (FLD5) showed affinities −10.2, −10.1, −9.9 kcal/mol, respectively, possessed better values than native ligand (−7.6 kcal/mol) diclofenac sodium (−7.3 kcal/mol). Drug-likeness top five were acceptable end-point toxicity was hinted ADMET predictions. stability protein-ligand complexes accessed 200 ns in terms various geometrical parameters; RMSD, RMSF residues, Rg, SASA, H-bond, RPDF. these adducts calculated MM/PBSA solvation model negative (from −38.01±7.53 −17.75±11.03 indicating sustained spontaneity forward reaction favorability product formation. thermodynamic parameters inferred could bind at orthosteric site target protein DENV-2 inhibit its functioning, possibly, resulting prevention Overall, study highlights anti-DENV activity positioning them as promising for further development agents against infection.
Language: Английский
Citations
1
Advances in protein chemistry and structural biology, Journal Year: 2024, Volume and Issue: unknown
Published: Jan. 1, 2024
Language: Английский
Citations
0