Sürdürülebilir Kalkınma Amaçları

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• MakaleYalnız künye2024Scopus SJRQ2/r/munzur/2144
  Insight into novel inhibitors from Sterculia urens against Cholera via pharmacoinformatics and molecular dynamics simulation approaches

  Rahman, M. Oliur; Ahmed, Sheikh Sunzid; Alqahtani, Ali S.; Cakilcioğlu, Uğur; Akbar, Mohammad Ahsanul

  The underdeveloped countries with large populations are facing a grave global threat in the form of cholera. Vibrio cholerae, the etiologic agent of Cholera has drawn attention recently due to antimicrobial resistance and resulting outbreaks that necessitates establishment of novel medications to counteract virulence and viability of the pathogen. Sterculia urens Roxb. (Malvaceae) is an ethnomedicinally important tree, which harbors a good number of bioactive phytocompounds. In the present study, 53 phytocompounds of S. urens were screened against the promising target ToxT of V. cholerae employing structure-based drug design approach that revealed three lead compounds, viz., 4,4,5,8-Tetramethylchroman-2-ol (−8.2 kcal/mol), Beta-Bisabolol (−8.2 kcal/mol) and Ledol (−8.7 kcal/mol) with satisfactory ADMET properties. Molecular dynamics simulation for 150 ns unveiled notable compactness and structural stability for the lead compounds considering RMSD, RMSF, Rg, MolSA, PSA and protein-ligand contacts parameters. Molecular mechanics-based MM/GBSA binding energy calculation revealed Beta-Bisabolol (−66.74 kcal/mol) to have better scores than 4,4,5,8-Tetramethylchroman-2-ol (−47.42 kcal/mol) and Ledol (−65.79 kcal/mol). Enzymes were mostly found as drug target class, and Nabilone was found as a structurally similar analog for 4,4,5,8-Tetramethylchroman-2-ol. These discoveries could aid in revealing new antibacterial medications targeting ToxT to combat Cholera. Communicated by Ramaswamy H. Sarma.

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  AtıfScopus8·OpenAlex8

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• MakaleAçık Erişim2024Scopus SJRQ2/r/munzur/1665
  New sulfa drug derivatives and their zinc(II) complexes: synthesis, spectroscopic properties and in vitro cytotoxic activities

  Şahal, Hakan; Öz, Samet; Keskin, Tuba; Tekin, Suat; Canpolat, Erdal; Kaya, Mehmet

  Synthesis of four sulfa drug derivatives (L1–L4) and Zn(II) complexes derived from sulfonamide group antibiotic substances was carried out using the hydrothermal technique (HT) and their structures of the obtained compounds were explained using elemental analysis (EA), FT-IR and NMR (1H- and 13C-). Cytotoxic activities of four novel sulfa drug based-Schiff base compounds and their Zn(II) complexes were determined by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide (MTT) assay using MCF-7 (human breast cancer), Caco-2 (human colorectal adenocarcinoma), A2780 (human ovarian cancer) and LNCaP (human prostate adenocarcinoma) cell lines. LogIC50 values of all obtained compounds were computed with the Graphpad Prism 6 program after 24 h of treatment for MCF-7, Caco-2, A2780 and LNCaP cells. Comet assay experiments were performed using LogIC50 concentrations of all compounds to determine DNA damage. Based on the data obtained, all compounds significantly decreased MCF-7, Caco-2, A2780 and LNCaP cell viability compared to the control groups (p < 0.05).

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  AtıfScopus6·OpenAlex5

  İncele
• MakaleAçık Erişim2023Scopus SJRQ2/r/munzur/2928
  Synthesis, structural characterizations and in vitro cytotoxic activities of new sulfonamide-based Schiff base derivatives

  Şahal, Hakan; Öz, Samet; Tekin, Suat; Canpolat, Erdal

  Synthesis of five different new compounds (1-5) were carried out. Their structures were characterized by spectroscopic methods such as Fourier transform infrared, Proton nuclear magnetic resonance, Carbon-13 nuclear magnetic resonance and Elemental analysis. Cytotoxic activities of five new sulfonamide based-Schiff base compounds were determined by MTT assay using A-2780 (human ovarian cancer) and MCF-7 (breast cancer) cell lines. LogIC50 values of the sulfonamide derivates compounds were calculated by Graphpad Prism 12 programme after a 24-hour treatment for A2780 and MCF-7 cells. Comet assay experiments were performed to determine DNA damage using LogIC50 concentrations of all compounds in A2780 and MCF-7 cells. All compounds significantly reduced A2780 and MCF-7 cell viability compared to control groups (p < 0.05). In addition, all compounds caused DNA damage in A2780 and MCF-7 cells (p < 0.05). These results show that the synthesized compounds exhibit cytotoxic effects against cancer cells and that the cause of cell death is due to DNA damage. Communicated by Ramaswamy H. Sarma.

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  AtıfScopus5·WoS5·OpenAlex5

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