<i>In vitro</i> and <i>in vivo</i> evaluation of the antimicrobial, antioxidant, cytotoxic, hemolytic activities and <i>in silico</i> POM/DFT/DNA-binding and pharmacokinetic analyses of new sulfonamide bearing thiazolidin-4-ones
Creators: name: Hassan, Sangar Ali
name: Aziz, Dara Muhammed
name: Abdullah, Media Noori
name: Bhat, Ajmal R.
name: Dongre, Rajendra S.
name: Hadda, Taibi Ben
name: Almalki, Faisal A.
name: Kawsar, Sarkar M. A.
name: Rahiman, Aziz Kalilur
name: Ahmed, Sumeer
name: Abdellattif, Magda H.
name: Berredjem, Malika
name: Sheikh, S. A.
name: Jamalis, Joazaizulfazli
Publisher: name: Taylor & Francis
Year: 2024
Subjects: subject: Biochemistry
subject: Medicine
subject: Molecular Biology
subject: Pharmacology
subject: Biotechnology
subject: Environmental Sciences not elsewhere classified
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified
subject: Infectious Diseases
subject: FOS: Health sciences

description: In this work, Schiff bases and Thiazolidin-4-ones, were synthesized using Sonication and Microwave techniques, respectively. The Schiff base derivatives (<b>3a–b</b>) were synthesized <i>via</i> the reaction of Sulfathiazole (<b>1</b>) with benzaldehyde derivatives (<b>2a–b</b>), followed by the synthesis of 4-thiazoledinone (<b>4a–b</b>) derivatives by cyclizing the synthesized Schiff bases through thioglycholic acid. All the synthesized compounds were characterized by spectroscopic techniques such as FT IR, NMR and HRMS. The synthesized compounds were tested for their <i>in vitro</i> antimicrobial and antioxidant and <i>in vivo</i> cytotoxicity and hemolysis ability. The synthesized compounds displayed better antimicrobial and antioxidant activity and low toxicity in comparison to reference drugs and negative controls, respectively. The hemolysis test revealed the compounds exhibit lower hemolytic effects and hemolytic values are comparatively low and the safety of compounds is in comparison with standard drugs. Theoretical calculations were carried out by using the molecular operating environment (MOE) and Gaussian computing software and observations were in good agreement with the <i>in vitro</i> and <i>in vivo</i> biological activities. Petra/Osiris/Molinspiration (POM) results indicate the presence of three combined antibacterial, antiviral and antitumor pharmacophore sites. The molecular docking revealed the significant binding affinities and non-bonding interactions between the compounds and Erwinia Chrysanthemi (PDB ID: 1SHK). The molecular dynamics simulation under <i>in silico</i> physiological conditions revealed a stable conformation and binding pattern in a stimulating environment. 
HighlightsNew series of Thaiazolidin-4-one derivatives have been synthesized.Sonication and microwave techniques are used.Antimicrobial, Antioxidant, cytotoxicity, and hemolysis activities were observed for all synthesized compounds.Molecular Docking and DFT/POM analyses have been predicted. New series of Thaiazolidin-4-one derivatives have been synthesized. Sonication and microwave techniques are used. Antimicrobial, Antioxidant, cytotoxicity, and hemolysis activities were observed for all synthesized compounds. Molecular Docking and DFT/POM analyses have been predicted. Communicated by Ramaswamy H. Sarma