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Comparative molecular dynamics simulations of amphotericin B-cholesterol/ergosterol membrane channels.
Amphotericin B (AmB) is a very effective anti-fungal polyene macrolide antibiotic whose usage is limited by its toxicity. Lack of a complete understanding of AmB's molecular mechanism has impededExpand
Comparative molecular dynamics study of lipid membranes containing cholesterol and ergosterol.
Sterol molecules are essential for maintaining the proper structure and function of eukaryotic cell membranes. The influence of cholesterol (the principal sterol of higher animals) on the lipidExpand
Molecular properties of amphotericin B membrane channel: a molecular dynamics simulation.
Amphotericin B is a powerful but toxic antifungal antibiotic that is used to treat systemic infections. It forms ionic membrane channels in fungal cells. These antibiotic/sterol channels areExpand
Molecular modelling of membrane activity of amphotericin B, a polyene macrolide antifungal antibiotic.
Amphotericin B (AmB) is a well known polyene macrolide antibiotic used to treat systemic fungal infections. Despite its toxicity AmB is still regarded as a life-saving drug. The lack of adequateExpand
Highly Conserved Homotrimer Cavity Formed by the SARS-CoV-2 Spike Glycoprotein: A Novel Binding Site
An important stage in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) life cycle is the binding of the spike (S) protein to the angiotensin converting enzyme-2 (ACE2) host cell receptor.Expand
Modulation of amphotericin B membrane interaction by cholesterol and ergosterol--a molecular dynamics study.
Amphotericin B (AmB) is a well-known polyene macrolide antibiotic used to treat systemic fungal infections. According to a well-documented hypothesis, molecules of AmB form ionic membrane channelsExpand
Identification of 1H‐indene‐(1,3,5,6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
Pancreatic lipase is a potential therapeutic target to treat diet‐induced obesity in humans, as obesity‐related diseases continue to be a global problem. Despite intensive research on findingExpand
Electrostatic and non-electrostatic contributions to the binding free energies of anthracycline antibiotics to DNA.
The knowledge about molecular factors driving simple ligand-DNA interactions is still limited. The aim of the present study was to investigate the electrostatic and non-electrostatic contributions toExpand
Amphotericin B and its new derivatives - mode of action.
Amphotericin B (AmB) is a well known antifungal and antiprotozoal antibiotic used in the clinic for several decades. Clinical applications of AmB, however, are limited by its nephrotoxicity and manyExpand
Distribution of electrostatic potential around amphotericin B and its membrane targets
Abstract Amphotericin B is a well-known anti-fungal polyene macrolide antibiotic used widely in the treatment of systemic fungal infections. The molecular mechanism of the anti-fungal action ofExpand