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In silico molecular targets, docking, dynamics simulation and physiologically based pharmacokinetics modeling of oritavancin

Author(s): Fatoki TH; Balogun TC; Ojewuyi AE; Omole AC; Olukayode OV; Adewumi AP; Umesi AJ; Ijeoma NP; Apooyin AE; Chinedu CP; Idowu IE; Isah MJ;

Introduction: Oritavancin is a semi-synthetic lipoglycopeptide antibiotic primarily used to treat serious infections caused by Gram-positive bacteria. The aim of this study was to elucidate possible molecular targets of oritavancin in human and microbes in relevance to its mechanism of action and ...

Article GUID: 39439008


In Silico Study of the Early Stages of Aggregation of β-Sheet Forming Antimicrobial Peptide GL13K

Author(s): Hamidabad MN; Watson NA; Wright LN; Mansbach RA;

Antimicrobial peptides (AMPs) are of growing interest as potential candidates that may offer more resilience against antimicrobial resistance than traditional antibiotic agents. In this article, we perform the first in silico study of the synthetic ß sheet-forming AMP GL13K. Through atomistic simulations of single and multi-peptide systems under different ...

Article GUID: 38572930


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