Malaria Prophylactics Through Heat Shock Protein 70x Chaperone Inhibition by Alkaloids of Polyalthia longifolia: An In Silico Investigation DOI
Ram Lal Shrestha, Bishnu P. Marasini, Jhashanath Adhikari Subin

et al.

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

Malaria Prophylactics Through Heat Shock Protein 70x Chaperone Inhibition by Alkaloids of Polyalthia longifolia: An In Silico Investigation DOI
Ram Lal Shrestha, Bishnu P. Marasini, Jhashanath Adhikari Subin

et al.

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

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