Molecular Docking Analysis of Four Drugs (Phenytoin, Amoxicillin, Aceclofenac and Ciprofloxacin) and Their Association With Four Human Leukocyte Antigen (HLA) Alleles.
Cureus
; 16(6): e62269, 2024 Jun.
Article
em En
| MEDLINE
| ID: mdl-39006565
ABSTRACT
Background Numerous reports have shown the role of human leukocyte antigen (HLA) alleles in the induction of cutaneous adverse drug reactions by moderating drug metabolism. We therefore aimed to investigate the docking patterns of four HLA alleles (HLA-B x 5101, HLA-B x 1501, HLA-A x 0206 and HLA-B x 5701) against four commercial drugs. Methodology Four drugs (phenytoin (PHT), amoxicillin (AMX), aceclofenac (ACE) and ciprofloxacin (CIP)) were investigated for their docking behavior against four HLA alleles (HLA-B x 5101, HLA-B x 1501, HLA-A x 0206, and HLA-B x 5701) using the SwissDock method. In addition, toxicity (Tox) and the search tool for interactions of chemicals (STITCH) (protein-drug interaction) analyses were also carried out using the predicating the small molecule pharmaco-kinetic (pk) properties using graph-based signature method (pkCSM) and STITCH free online servers, respectively. Results Toxicity analysis showed that two drugs (amoxicillin and ciprofloxacin) exhibit hepatotoxicity. The STITCH analysis of the drug amoxicillin revealed its interaction with two human proteins. The drug phenytoin exhibited the lowest binding energy (LBE) with all four HLA alleles (HLA-B x 5101, HLA-B x 1501, HLA-A x 0206, and HLA-B x 5701). Conclusions The present findings provide new knowledge about the four drugs (phenytoin (PHT), amoxicillin (AMX), aceclofenac (ACE) and ciprofloxacin (CIP)) and their binding affinities with HLA alleles, which may cause cutaneous adverse drug reactions.
Texto completo:
1
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article