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Molecular Dynamics Simulations Help Determine the Molecular Mechanisms of Lasioglossin-III and Its Variant Peptides' Membrane Interfacial Interactions.
Kumar, Atul; Mishra, Biswajit; Konar, Anita Dutt; Mylonakis, Eleftherios; Basu, Anindya.
Afiliação
  • Kumar A; School of Pharmaceutical Sciences, Rajiv Gandhi Technological University, Airport Bypass Road, Gandhinagar, Bhopal 462033, India.
  • Mishra B; Department of Medicine, Houston Methodist Hospital, Houston, Texas 77030, United States.
  • Konar AD; School of Pharmaceutical Sciences, Rajiv Gandhi Technological University, Airport Bypass Road, Gandhinagar, Bhopal 462033, India.
  • Mylonakis E; Department of Applied Chemistry, Rajiv Gandhi Technological University, Bhopal 462033, India.
  • Basu A; Department of Medicine, Houston Methodist Hospital, Houston, Texas 77030, United States.
J Phys Chem B ; 128(25): 6049-6058, 2024 Jun 27.
Article em En | MEDLINE | ID: mdl-38840325
ABSTRACT
Lasioglossin-III (LL-III) is a potent broad-spectrum antimicrobial peptide used in diverse antimicrobial applications. In this work, coarse-grained and all-atom molecular dynamics simulation strategies were used in tandem to interpret the molecular mechanisms involved in the interfacial dynamics of LL-III and its recombinant variants during interactions with diverse cell membrane systems. Our results indicate that the membrane charges act as the driving force for initiating the membrane-peptide interactions, while the hydrophobic or van der Waals forces help to reinforce the membrane-peptide bindings. The optimized charge-hydrophobicity ratio of the LL-III peptides helps ensure their high specificity toward bacterial membranes compared to mammalian membrane systems, which also helps explain our experimental observations. Overall, we hope that our work gives new insight into the antimicrobial action of LL-III peptides and that the adopted simulation strategy will help other scientists and engineers extract maximal information from complex molecular simulations using minimal computational power.
Assuntos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Peptídeos Catiônicos Antimicrobianos / Simulação de Dinâmica Molecular Idioma: En Revista: J Phys Chem B Assunto da revista: QUIMICA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Índia País de publicação: Estados Unidos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Peptídeos Catiônicos Antimicrobianos / Simulação de Dinâmica Molecular Idioma: En Revista: J Phys Chem B Assunto da revista: QUIMICA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Índia País de publicação: Estados Unidos