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Öğe 3D-QSAR, Pharmacophore Modeling, ADMET, and DFT Studies ofHalogenated Conjugated Dienones as Potent MAO-B Inhibitors(Bentham Science Publ Ltd, 2024) Mathew, Githa Elizabeth; Herrera-Acevedo, Chonny; Scotti, Marcus Tullius; Kumar, Sunil; Berisha, Avni; Kaya, Savas; Alfarraj, SalehIntroduction It has been reported that the extension of conjugation in chalcone scaffolds considerably enhanced the potency, selectivity, reversibility, and competitive mode of MAO-B inhibition. In this study, using the experimental results of IC50 values of fifteen halogenated conjugated dienone derivatives (MK1-MK15) against MAO-B, we developed a 3DQSAR model.Methods Further, we created a 3D pharmacophore model in active compounds in the series. The built model selected three variables (G2U, RDF115m, RDF155m) among the 653 AlvaDesc molecular descriptors, with a r2 value of 0.87 and a Q2 cv for cross-validation equal to 0.82. The three variables were mostly associated with the direction of symmetry and the likelihood of discovering massive atoms at great distances. The evaluated molecules exhibited a good correlation between experimental and predicted data, indicating that the IC50 value of the structure MK2 was related to the interatomic distances of 15.5 & Aring; between bromine and chloro substituents. Furthermore, the molecules in the series with the highest activity were those with enhanced second component symmetry directional index from the 3D representation, which included the structures MK5 and MK6.Results Additionally, a pharmacophore hypothesis was developed and validated using the decoy Schrodinger dataset, with an ROC score of 0.87 and an HHRR 1 fitness score that ranged from 2.783 to 3.00. The MK series exhibited a significant blood-brain barrier (BBB) permeability, according to exploratory analyses and in silico projections, and almost all analogues were expected to have strong BBB permeability.Conclusion Further DFT research revealed that electrostatics were important in the interactions with MAO-B.Öğe A combined experimental and theoretical approach effect of a benzimidazolium salt as a new corrosion inhibitor on mild steel in HCl solution(Springer Heidelberg, 2023) Akkoc, Senem; Ozkir, Demet; Basaran, Eyup; Kaya, Savas; Berisha, AvniIt is a study in which the inhibitor effect of a synthesized benzimidazole derivative organic compound on the corrosion behavior of mild steel in hydrochloric acid solution is examined both experimentally by electrochemical methods and theoretical approaches such as density function theory and simulation studies. Electrochemical experiments were performed with three different methods such as electrochemical impedance spectroscopy (EIS), linear polarization resistance (LPR), and potentiodynamic polarization for a short immersion time (1 h). It was observed that the benzimidazole-derived synthesized inhibitor, which was prepared in four different concentrations, inhibited the corrosion of mild steel in 1.0 M HCl solution very highly with the experimental method. In particular, the inhibition efficiency was over 90% at the two highest concentrations (1.0 x 10(-4) M and 5.0 x 10(-4) M). The theoretical quantum mechanical calculations also confirm the surface adsorption tendency of the molecule whose inhibitory property is examined and provide a clearer understanding of the inhibition process from a molecular perspective.Öğe Biological evaluation and in silico molecular docking studies of Abies cilicica (Antoine & Kotschy) Carrière) resin(Elsevier, 2023/9/15) Guclu, Gulsen; Tas, Ayca; Dincer, Emine; Ucar, Esra; Kaya,Savaş; Berisha, Avni; Dural, Emrah; Silig, YavuzAbies cilicica (Antoine & Kotschy) Carri`ere) is an endemic species of industrial and medicinal importance. The resin obtained from this plant is effective for different diseases. The chemical content of the ethanol extract of Abies cilicica resin by GC-MS method, its antimicrobial activity on 12 different microorganisms by MIC value, antibiofilm activity on six microorganisms by Christensen method and biological activities on three different cancer cell lines by MTT method were investigated in this study. The findings showed that antimicrobial and antibiofilm activity was high in L. monocytogenes. The resin extract showed strong anticancer activity on all three DU-145, HeLa and SaOS-2 cells. The major component of the resin was abietic acid. A molecular docking simulation of the major compounds from resin extracts was conducted. In this study, in which the strong bio logical properties of A.cilicica resin were revealed, which suggests that the resin can increase the inhibition of cancer cell growth while strengthening the immune system against pathogenic microorganisms. Molecular docking analysis performed supported the experimental observations. Further extensive studies will support the possibility of using this resin as a therapeutic agent.Öğe Chalcone-based novel mono and bisthiocarbohydrazone: synthesis, crystal structure, antioxidant property and theoretical evaluation(Taylor & Francis Ltd, 2024) Lafta, Ahmed Zaki; Kaya, Yeliz; Ercag, Ayse; Zorlu, Yunus; Kaya, Savas; Berisha, AvniThis study describes the synthesis of novel chalconethiocarbohydrazones derived from 2 '-hydroxychalcone and thiocarbohydrazide as potential drugs. The monothiocarbohydrazone (M1) and bisthiocarbohydrazone (M2) compounds were obtained by condensing thiocarbohydrazide with 2 '-hydroxychalcone [1-(2-hydroxyphenyl)-3-phenyl-2-propen-1-one] at 1/1 and 1/2 mol ratios. The synthesized compounds were characterized by elemental analysis, 1H NMR, FT-IR and UV-Vis spectroscopic techniques. The crystal structures of M1 and M2 were solved using single crystal X-ray diffraction method. The total antioxidant capacities of synthesized thiocarbohydrazones were determined by Cupric Reducing Antioxidant Capacity (CUPRAC) method. It was investigated also the radical scavenging activities of these compounds with 2,2-Diphenyl-1-picrylhydrazyl (DPPH) method. When compared to standard compound Trolox, both of the compounds showed good antioxidant activity. For the new compounds, Conceptual Density Functional Theory (CDFT) computations were performed to compute important quantum chemical reactivity descriptors. The chemical reactivities of the studied chemical systems were compared via well-known electronic structure rules of CDFT. Experimentally determined antioxidant activities of the synthesized compounds were supported with Molecular Docking analyses.Öğe Changes in arginine metabolism in advanced Alzheimer?s patients: Experimental and theoretical analyses(Elsevier, 2023) Saria, Ismail; Ersan, Serpil; Ozmen, Esma; Ayan, Durmus; Ersan, Erdal; Berisha, Avni; Kayae, SavasLimited data obtained in studies conducted in recent years suggest that changes in arginine metabolism may be associated with the pathogenesis of Alzheimer's disease (AD). However, the underlying mecha-nisms of this pathway's effects on the disease are not clear and there are conflicting data. Therefore, in this study, we aimed to determine the levels of L-arginine and its important metabolites and enzymes involved in the pathway in advanced AD patients to examine the change in L-arginine metabolism as inclusively as possible.Serum and plasma samples were obtained from 51 patients diagnosed with advanced AD and 30 volunteer controls. Arginase, Ornithine Decarboxylase (ODC), Arginine Decarboxylase (ADC), and Agmati-nase levels in serum samples were determined by enzyme-linked immunosorbent assay (ELISA) and, L- arginine, Ornithine and nitric oxide (NO) levels were determined by colorimetric method. Agmatine levels were measured by high-performance liquid chromatography in the plasma samples of the study groups. Furthermore, in silico molecular docking studies were performed to get preliminary knowledge about the binding interactions of the agmatine with various targets such as AChE, butyrylcholinesterase (BuChE), BACE-1 and tau protein kinase 1 which play an important role in AD pathogenesis.Agmatine and L-arginine levels were found to be significantly lower in the patient group than in the control group. Milder but not statistically significant reductions were observed in all other param-eters we measured involved in L-arginine metabolism. Furthermore, NO levels were found to be sig-nificantly lower in men with advanced AD patients than in control men. It has been analyzed that agmatine ligand interacts effectively with the studied proteins which play an important role in AD pathogenesis; these interactions were significant and, based on the docking score, occurred in the fol-lowing order: butyrylcholinesterase (PDB id: 1P0I) > Human acetylcholinesterase > Human tau-protein kinase I.In conclusion, in advanced AD patients, the activity of the L-arginine pathway decreased in gen-eral, especially agmatine formation, and this may be due to the decrease in L-arginine levels. Therefore, arginine de novo synthesis may be decreased in advanced AD patients. Furthermore, according to the MolDock binding score, agmatine ligand has a high binding affinity for proteins involved in AD manage-ment and/or pathogenesis. Therefore, agmatine may play a role in the pathogenesis of AD by inhibit-ing the activity of these proteins. However, additional comprehensive studies are needed to clarify these thoughts.(c) 2023 Elsevier B.V. All rights reserved.Öğe Comprehensive Experimental and Theoretical Study on the Adsorption and Corrosion Inhibition Efficiency of Pyronin B for Mild Steel Protection in HCl Solution(Amer Chemical Soc, 2024) Solmaz, Ramazan; Salci, Abdullah; Dogrubas, Mustafa; Dursun, Yesim Aydin; Kaya, Savas; Berisha, Avni; Kardas, GulfezaMild steel (MS) is one of the most widely used materials in industry. But, this metal corrodes easily, especially in acidic solutions. Therefore, protection of this metal is critical. The use of inhibitors is one of the most practical and economical ways of achieving this. The corrosion inhibition performance of Pyronin B (PyB) for the protection of mild steel (MS) was investigated in 1 M HCl solution using the change of open circuit potential with exposure time (E ocp-t ), potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) and linear polarization resistance (LPR) techniques. The surface of the MS was examined by scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), atomic force microscopy (AFM) and contact angle measurements. The electrochemical stability of the PyB film formed on the MS surface was investigated by cyclic voltammetry (CV). The excess surface charge of the metal in the inhibited solution was estimated with the help of EIS studies. The experimental data were supported by theoretical approaches such as density functional theory (DFT) calculations, molecular dynamics (MD) and Monte Carlo simulations. It was found that PyB forms a uniformly distributed, dense, and protective organic film on the steel surface. The PyB molecules interact with the MS surface through a combination of physical and chemical interactions, the latter being dominant. The PyB acts as a mixed-type inhibitor, with a more pronounced effect on the anodic mechanism. Its corrosion inhibition efficiency depends on its concentration, reaching 95.9% efficiency at 0.01 mM. The inhibitor acts as an inhibitor without altering the mechanism of the cathodic reaction and by altering the mechanism of the anodic reaction. The overall corrosion reaction is kinetically controlled. The surface film exhibits very high electrochemical stability under potentiodynamic conditions. Theoretical approaches supported the experimental results and indicated superior inhibitory capability of PyB. The chemical reactivity of the studied inhibitor system was explained in the light of Conceptual Density Functional Theory based calculations and electronic structure principles. The binding energy, which reflects the power of the interaction between Fe(110) surface and PyB, was found to be 3.43 eV. Binding energies calculated by both DFT and MD and MC simulations support that the adsorption of the inhibitor is chemical, as noted in the experimental section.Öğe Cyclocondensation of 3,4-diaminobenzophenone with glyoxal: Synthesis, X-ray structure, density functional theory calculation and molecular docking studies(2023) Kaya, Yeliz; Kaya,Savaş; Berisha, Avni; Erçağ, Ayşe7-benzoyl quinoxaline (BQ) was synthesized by the cyclocondensation of 3,4-diaminobenzophenone with glyoxal. BQ was characterized using elemental analysis (C, H, N), FT-IR, 1H NMR and UV–Visible spectral studies. The crystal structure of BQ was solved by single crystal X-ray diffraction method. Chemical reactivity analysis of the newly synthesized molecule was made with the help of well-known quantum chemical descriptors like hardness, chemical potential, first and second electrophilicity indexes and electronic structure rules like Maximum Hardness Principle of Conceptual Density Functional Theory (CDFT). The results of CDFT based calculations showed that this new molecule is stable and can act a good electron acceptor. Molecular docking studies, providing valuable insights into the biological activity of the novel molecule, highlighted its potential to showcase promising therapeutic characteristics against commonly occurring cancer types. This encouragingbehavior will be further validated through upcoming anti-proliferative studies, aiming to confirm its efficacy in combating cancerous cell growth and proliferation.Öğe Effective removal of methylene blue dye from aqueous solution using Macrolepiota procera mushroom: Experimental and theoretical studies(Elsevier B.V., 2025) Eyupoglu, Volkan; Akin, Muhammed Bora; Kaya, Savaş; Çaylak, Osman; Berisha, Avni; Çetinkaya, SerapThis study investigated Macrolepiota procera mushroom biomass as a biosorbent for removing methylene blue (MB) dye from aqueous solutions. Key adsorption parameters such as pH, biosorbent dosage, and contact time were optimized, achieving a maximum adsorption capacity of 1.404 mol·kg−1 at pH 9, with 100 mg biosorbent and a temperature of 25 °C. SEM, EDX, and FT-IR analyses characterized the biosorbent's surface morphology and functional groups. Adsorption followed the Langmuir isotherm model, showing high affinity in alkaline conditions, and efficiency increased by 90.88 % with 200 mg biosorbent. Kinetic data fit Pseudo-Second and Pseudo-First Order models, and thermodynamics indicated an endothermic, spontaneous process. Recovery tests revealed ∼ 4 % retained activity after five cycles. Density Functional Theory calculations supported experimental adsorption energies, confirming chitin's role in MB binding. © 2024 Elsevier B.V.Öğe Experimental, density functional theory, molecular docking and ADMET analyses on the role of different plant extracts of Aronia melanocarpa (Michx) Elliot species on acetylcholinesterase enzyme activity(Elsevier, 2025) Gurer, Eda Sonmez; Yildirim, Suheda; Kocyigit, Umit M.; Berisha, Avni; Kaya, SavasIn the present study, different extracts obtained in different solvents from the fruits collected from the Aronia melanocarpa (Michx.) were prepared. The inhibition performances of these extracts on the inhibition of the acetylcholinesterase enzyme were checked via both theoretical and experimental analyses. Although all extracts used in experimental studies showed high inhibitory activity, it was observed that the extract obtained in methanol had higher inhibitory activity than the others. According to the enzyme activity results presented in the light of Ellman method, IC50 values were found between 0.0311-0.0857 mg/mL. Conceptual Density Functional Theory (CDFT) and Molecular Docking calculations were performed to identify the component or components of the extract with high inhibitory activity. Conceptual Density Functional Theoretical based data commented through popular electronic structure principles such as Maximum Hardness and Minimum Electrophilicity Principles showed that the most reactive one among studied dominant components of the extract is Malvin molecule. The interactions between studied molecules and AChE and mechanisms of these interactions were illuminated via Molecular Docking analyses and ADMET studies. As a result, it was shown that the most reactive molecule Malvin (with lowest hardness and the highest electrophilicity) interacts more powerful with AChE compared to other molecules. Within the framework of the theoretical analyses made, it was proposed that in the design and introduction of new AChE inhibitors, structures with low hardness and high electrophilicity values should be preferred.Öğe Exploring the mechanism of nerve agent (Tabun and Sarin) adsorption on carbon nanocones: Computational insights(Elsevier B.V., 2024) Haziri, Veton; Berisha, Avni; Haliti, Majlinda; Kaya, Savaş; Thaçi, Veprim; Seydou, MahamadouCarbon NanoCones (CNCs), distinguished by their conical shape and large surface area, are evaluated for their potential application in nerve gas [tabun (GA) and sarin (GB)] adsorption. Density Functional Theory (DFT) calculations, Molecular Dynamics (MD), and Monte Carlo (MC) simulations are employed to investigate this phenomenon comprehensively. The study findings indicate that tabun (GA) and sarin (GB) undergo spontaneous adsorption, characterized by significant negative energy values. Density Functional Theory (DFT) calculations indicate electron donation tendencies of nerve agents to CNC surfaces. Computational analysis shows higher adsorption efficiency in the inner portion (P1) of CNCs. Molecular Dynamics (MD) and Monte Carlo (MC) simulations confirm planar adsorption configurations parallel to CNC surfaces. The DFT calculations show that GA has a far greater adsorption energy on a Carbon Nanocone compared to GB (?44.96 kcal/mol for GA, whereas GB has an adsorption energy of ?35.95 kcal/mol). Furthermore, the analysis reveals significant differences between Sarin and Tabun nerve agents. Sarin exhibits higher global hardness, indicating increased stability, while Tabun shows higher overall softness, suggesting greater reactivity. Despite similar electronegativities, Sarin's greater ionization energy and electron affinity imply enhanced stability and reactivity. Differences in HOMO and LUMO energies highlight unique reactivity profiles, with Sarin being more susceptible to nucleophilic attacks and Tabun to electrophilic attack. Sarin's larger energy gap between HOMO and LUMO orbitals signifies its superior stability under electronic disturbances. © 2024Öğe From parasitic life to health-promoting applications- A versatile goldmine discovered in nature's secret treasure chest: Orobanche nana(Elsevier, 2024) Kurt-Celep, Inci; Yagi, Sakina; Dall'Acqua, Stefano; Sut, Stefania; Celep, Engin; Kaya, Savas; Berisha, AvniStudies evaluating the phytoconstituents and therapeutic potential of species belonging to Orobanche (Family Orobanchaceae) are rather limited. The present study was designed to evaluate the chemical composition, antioxidant, enzyme inhibition and cytotoxic properties of the aerial parts of Orobanche nana Noe ex Rchb. Extracts were prepared by sequential maceration in dichloromethane, ethyl acetate and ethanol and finally an aqueous extraction by infusion were performed. NMR and LC-DAD-MS analysis allowed the identification of different phytoconstituents including the characteristic compounds of Orobanche like verbascoside, poliumoside, orobanone and orobanchoside. The ethanol extract displayed the highest total phenolic (115.63 mg GAE/g) and flavonoids (16.53 mg RE/g) contents, antiradical (DPPH = 623.70 mg TE/g; ATBS = 843.50 mg TE/g) and ions reducing (Cu++ = 725.39; Fe+++ = 617.70) properties while the aqueous extract exerted the best chelating power (19.54 mg EDTAE/g). It was determined that EtOH and Water extracts applied to HepG2 cells decreased the levels of anti-apoptotic proteins p-NF kappa B, BCL-2 and BCL-XL, while increasing the levels of apoptotic proteins BAX and p-53, thus inhibiting cell survival. In addition, Orobanche nana played an active role in the rearrangement of overexpress MMPs that cause disruption of ECM homeostasis. We employed Network Pharmacology to investigate the mechanisms through which Orobanche nana's compounds impact Kidney and Liver diseases. These findings suggested that O. nana could be a promising source of bioactive molecules with potential therapeutic applications.Öğe Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study(Elsevier B.V., 2024) Kaya, Savaş; Siddique, Farhan; Isin, Dilara Ozbakir; Katin, Konstantin P.; Asati, Vivek; Berisha, AvniCorrosion inhibition performances of two new pyrazole derivatives, namely 5-(4-dimethylamino)phenyl)-3-(4-dimethylamino)styryl)-4,5-dihydro-1H-pyrazole-1-carbothio amide (P1) and 5-(4-dimethylamino)phenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothio amide (P2) against the corrosion of carbon steel in acidic medium are theoretically investigated by combination of the density functional theory with the molecular dynamics approach. Additionally, the toxicity and solubility of the aforementioned molecules were investigated. Quantum chemical parameters of considered molecules (calculated energy levels of HOMO and LUMO molecular orbitals as well as the gap between them, hardness, softness, chemical potential, electronegativity, electrophilicity index, nucleophilicity, electro donating power, electro accepting power, polarizability, dipole moment, metal-inhibitor interaction energy, the fraction of electrons transferred from inhibitors to metal surface, back-donation energy, Fukui indices) were calculated at B3LYP/SVP, CAM-B3lyp/TZVP and ?B97XD/Def2-TZVP levels of theory. Comparative calculations were performed in the gaseous phase and in the aqueous solutions. The adsorption behavior of the mentioned molecules on the Fe (110) surface was investigated with the molecular dynamics. Both considered molecules demonstrates high adsorption energies on steel surface, low toxicity and high solubility. P1 is found to be more efficient in hydrochloric acid, whereas P2 molecule is found to be more efficient in sulfuric acid. © 2024Öğe New solvated Mo(VI) complexes of isatin based asymmetric bisthiocarbohydrazones as potent bioactive agent: synthesis, DFT-molecular docking studies, biological activity evaluation and crystal structures(Springer, 2024) Kaya, Yeliz; Ercag, Ayse; Kaya, Savas; Berisha, Avni; Akkaya, Birnur; Zorlu, YunusNew solvated Mo(VI) complexes were isolated from the reaction of [MoO2(acac)2] with asymmetric isatin bisthiocarbohydrazone ligands. The ligands were obtained from the reaction of isatin monothiocarbohydrazone with 3,5-dibromo salicylaldehyde (L1), 3,5-dichloro salicylaldehyde (L2) and 3-chloro-5-bromo salicylaldehyde (L3), respectively. In the complexes, the ligands serve as ONS donors and coordinate to the [MoO2]2+ nucleus. The bonding sites are azomethine nitrogen atom, phenolic oxygen atom and thiol sulfur atom. The sixth coordination site is completed by an oxygen atom from an ethanol solvent. The ethanol-coordinated Mo(VI) complexes, C1-C3, [MoO2L(EtOH)] (L: L1-L3), were characterized using elemental analysis, IR and 1H NMR spectroscopies, and conductivity measurements. By crystallizing ethanol-solvated solid complexes from an EtOH/DMSO mixture, DMSO-solvated complexes (C4-C6) suitable for X-ray crystallography were obtained. Crystal structure analysis supports the proposed complex structures and geometries, but the ethanol in the sixth coordination site has been replaced by DMSO. When the anticarcinogenic effects of the ligands and complexes (C1-C3) on the C6 cell line were examined, it was found that the complexes showed higher activity than the ligands. The C3 complex appears to have the best anti-cancer activity compared to doxorubicin. Additionally, all compounds were determined to have high total antioxidant capacity. Data obtained from theoretical studies (DFT and docking) support experimental studies.Öğe ONN donor half-salen ligands and their dioxomolybdenum(VI) complexes: Synthesis, crystal structure, experimental-theoretical characterizations and molecular docking studies(Elsevier, 2025) Portakal, Eylem Dilmen; Kaya, Savas; Berisha, Avni; Kaya, Yeliz; Sahin, Onur; Ercag, AyseThe half-salen ligand (L1) synthesized from 3,4-diaminobenzophenone with 2-hydroxy-1-naphthaldehyde and the new half-salen ligand (L2) synthesized from 4-(diethylamino)salicylaldehyde were used in the preparation of dioxomolybdenum(VI) complexes (C1 and C2). The characterization of the synthesized compounds was carried out by elemental analysis, IR, 1H NMR, UV-Vis and conductivity measurements. The molecular structure of the C2 complex was elucidated by X-ray crystallography. Spectroscopic data show that the half-salen ligands behave as dibasic tridentate ligands and coordinate via phenolic oxygen, azomethine nitrogen and primary amine nitrogen. Both the primary amine group and the hydroxyl group bonded to the molybdenyl center by losing one proton. The complexes, [MoO 2 (L1-L2)(Solv)], are nonelectrolyte and octahedral in structure. The sixth coordination is completed by a solvent molecule (C1: water and C2: ethanol). In addition, the chemical reactivities of the ligands and complexes were analyzed and compared with each other via reactivity descriptors and electronic structure principles of Conceptual Density Functional Theory (CDFT). The interactions with EGFR Kinase domain complexed with tak-285 (PDB ID: 3POZ of L1, L2, C1 and C2 were checked via Molecular Docking analysis. In the light of the relations found between CDFT descriptors and docking scores, it was noted that the most reactive chemical system C1 which has with lowest chemical and highest electrophilicity index interacts more powerful with selected protein.Öğe Synthesis of sustainable heterocyclic aryl sulfonamide derivatives: computational studies, molecular docking, and antibacterial assessment(Polymer Soc Korea, 2025) Kumar, Ajay; Masroor, Sheerin; Kaya, Savas; Katin, Konstantin P.; Berisha, Avni; Khan, Mohammad Ehtisham; Ali, WahidThe treatment of infectious diseases is impacted by the emergence of multidrug-resistant microbiological infections. Due to the long-term usage of antibacterial clinical drugs, microbes develop resistance to clinical drugs. To take advantage of the potential of these families of chemicals, several derivatives of thiophene containing p-toluene sulfonamide (TPS) were prepared using an eco-friendly method with high yields. These synthetic derivatives had a wide range of structural diversity to demonstrate a structure-activity link. In multi-component reaction (MCR), the versatile reactants (1 mmol) react for up to 6-8 h at pH 7.2 +/- 0.2 and temperature 70 +/- 1 degrees C. The reaction involved the reusable organic catalyst l-Proline (1 mol%), and the mechanisms through a Knoevenagel condensation pathway, which has the advantage of effectively producing the described thiophene derivatives (TD). Then, further TD reacts with p-toluene sulfonamide (Tosyl-Cl) at 0 degrees C within 10-12 h to provide the final product TPS. The present investigation provides an inexpensive and eco-friendly method of TPS derivatives. A perusal of the tables indicates that TPS derivatives exhibited promising activity against S. typhimurium as compared to E. coli and S. aureus. The compounds having good activity contained electron-withdrawing as well as electron-donating substituent groups on the benzaldehyde benzene ring of the amino part of the amide.Graphical abstract Green sustainable development of multi component heterocyclic aryl sulfonamide reaction
