Aniline Derivatives Containing 1-Substituted 1,2,3-Triazole System as Potential Drug Candidates: Pharmacokinetic Profile Prediction, Lipophilicity Analysis Using Experimental and In Silico Studies DOI Creative Commons
Elwira Chrobak, Katarzyna Bober, Mirosław Wyszomirski

et al.

Pharmaceuticals, Journal Year: 2024, Volume and Issue: 17(11), P. 1476 - 1476

Published: Nov. 2, 2024

Background: The triazole ring is an attractive structural unit in medicinal chemistry, and chemical compounds containing this type of system their structure exhibit a wide spectrum biological activity. They are used the development new pharmaceuticals. One basic parameters considered initial phase designing potential drugs lipophilicity, which affects bioavailability pharmacokinetics drugs. Methods: study aimed to assess lipophilicity fifteen derivatives aniline using reversed thin layer chromatography (RP-TLC) free web servers. Based on silico methods, drug similarity pharmacokinetic profile (ADMET) synthesized molecules were assessed. Results: A relationship was observed between title compound, including position substitution ring, experimental values (logPTLC). Most algorithms determine theoretical logP showed less sensitivity differences tested molecules. All obtained satisfy rules formulated by Lipinski, Ghose Veber. Moreover, analysis ADME favorable related absorption.

Language: Английский

Evaluation of the Synergistic Effect of Thymol/Ampicillin on Escherichia coli strains DOI
Sajjad Jafari,

Mina Shirmohammadpour,

Sajjad Jafari

et al.

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: July 18, 2024

Abstract Introduction: The purpose of this study was to investigate the synergistic effect thymol/ampicillin on Escherichia coli (E. coli). Material and methods Antimicrobial thymol, ampicillin individually in combination with different concentrations E. ATCC25922 were performed by MIC-MBC method. antimicrobial a compound that had twenty clinical strains bacteria method, identification chemical bonds, functional groups, molecular interactions investigated an FTIR device. Checkered time-killing curve biofilm inhibition bacteria, investigation cytotoxicity human red blood cells (RBCs) hemolysis method skin fibroblast (Ffk) MTT performed. F1 effect. Results results showed effects ampicillin, (F1 compound), 256, 8, 8/2 µg/ml (FICI: 1) respectively. 128–512/32–64 time for killing higher combined mode than individual modes. These compounds bonds OH carbohydrates proteins, polyphenols, C = O Amide I band, C-O-Cpolysaccharide, C-Namide III but conjugated, ≡ compound, shows connection between thymol/ampicillin. rate against 29.69%, 60%, 62% toxicity RBCs 36.12, 8.38, 9.54, Ffk 9.92, 6.83, 9.33 Discussion Considering resistance treatment diseases caused coli, proved has high anti-bacterial anti-biofilm properties. Toxicity several same, can be tested later.

Language: Английский

Citations

0

Aniline Derivatives Containing 1-Substituted 1,2,3-Triazole System as Potential Drug Candidates: Pharmacokinetic Profile Prediction, Lipophilicity Analysis Using Experimental and In Silico Studies DOI Creative Commons
Elwira Chrobak, Katarzyna Bober, Mirosław Wyszomirski

et al.

Pharmaceuticals, Journal Year: 2024, Volume and Issue: 17(11), P. 1476 - 1476

Published: Nov. 2, 2024

Background: The triazole ring is an attractive structural unit in medicinal chemistry, and chemical compounds containing this type of system their structure exhibit a wide spectrum biological activity. They are used the development new pharmaceuticals. One basic parameters considered initial phase designing potential drugs lipophilicity, which affects bioavailability pharmacokinetics drugs. Methods: study aimed to assess lipophilicity fifteen derivatives aniline using reversed thin layer chromatography (RP-TLC) free web servers. Based on silico methods, drug similarity pharmacokinetic profile (ADMET) synthesized molecules were assessed. Results: A relationship was observed between title compound, including position substitution ring, experimental values (logPTLC). Most algorithms determine theoretical logP showed less sensitivity differences tested molecules. All obtained satisfy rules formulated by Lipinski, Ghose Veber. Moreover, analysis ADME favorable related absorption.

Language: Английский

Citations

0