Search

In this study, we focused on the synthesis and molecular docking investigations of hybrid derivatives containing tetrahydrobenzo[b]thiophene. Our aim was to evaluate their potential antibacterial properties. Through our analysis, we aimed to gain insights into the molecular mechanisms that underlie their effectiveness against bacterial infections. A series of tetrahydrobenzo[b]thiophene derivatives were produced through the reaction of various carbonyl groups, including 2-thiophenaldehyde, 2-naphthaldehyde, and 3-acetylindole with (2-amino-N-(4-methoxyphenyl)-4-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide). Additionally, the condensing starting material with benzaldehyde, a new derivative linked to substituted pyrimidines was synthesized and named tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine-4,5-dione. Furthermore, it underwent a reaction with monochloroacetyl chloride to produce another derivative. The production and synthesis processes all involved the use of tetrahydrobenzo[b]thiophene compounds. [ABSTRACT FROM AUTHOR]

The B3LYP/cc-pVDZ basis set was used to optimize the best results of Pacritinib whose systematic name is (E)- 44-(2-(pyrrolidin-1-yl) ethoxy) −6,11- dioxa-3- aza-2(4,2)- pyrimidine −1,4 (1,3)-dibenzenacyclododecaphan-8-ene (MJ). The NBO analysis confirm the highest stabilization energy 55.36 kcal/mol, from bonding LP (1)–N13 to anti-bonding π*(N10 - C11). The ELF, LOL, ALIE, and RDG, analysis was done by using Multiwfn software, and confirms the localization and delocalization electrons. The thermodynamical properties and electron density were calculated with help of Gaussian-16w software. Analyses of NLO parameters, MEP, UV-vis, and HOMO-LUMO were performed using five different solvents (chloroform, water, acetonitrile, ethanol and DMSO). Docking study was done, against 5C5S protein and we identify the protein-ligand interaction, the best binding score is −6.64 kcal/mol. [ABSTRACT FROM AUTHOR]

Effecient green tools of β-(3,4-dichlorophenyl-acrylic acid, thioglycolic acid and β-(2-oxopyrrolidin-1-yl) ethanol under ultrasonic and microwave-assisted irradiation (MW-US) as found to be a simple approach for preparing interesting Spiro derivatives. A novel class Spiro-pyrrolidine-2,3'-thieno[2,3-d]pyridazine derivatives (2–6) were efficiently synthesized via one-pot multicomponent reactions. Ethoxy acetyl Spiro pyrrolidine-2,3'-thieno[2,3-d]pyridazin-hydrazide (5) assessed as ecofriendly microbicidal and insecticidal activities to establish a structure-activity relationship. Elemental analysis and spectroscopic data were used to describe the structures of all synthesized products. The Spiro-heterocyclic compounds are exclusive non-planar structures and branded for binding to biomolecules. The microbicidal and insecticidal activities of the compounds were investigated on ATCC coded test microorganisms upon the applied dose and time was studied through two kinetic study. The interaction with these antibacterial and insect's third instar larvae was medicinal and economically valuable. The preliminary testing demonstrated flourishing microbicidal capability to prevent the growth of threatening pathogenic bacteria as well as blossoming insecticidal efficacy. Moreover, Molecular docking and density functional theory simulations can be used to validate the experimental results. Also, we utilized the docking approach with secondary bacterial infection indicated that Ethoxy acetyl Spiro hydrazide (5) and Spiro arylidene hybrid (6) have exerted the strongest docking binding value against the active sites of 6LU7. [ABSTRACT FROM AUTHOR]

The 2-cyano-3-(indol-3-yl)acryloyl chloride, a building block synthon prepared in good yield, was utilized for the synthesis of various indolylacrylamide and indole-based heterocycles. Thus, the aforementioned acid chloride was allowed to react with various oxygen, sulfur, and nitrogen nucleophiles, in addition to mono- and bidentate nucleophiles. The pyrazolidine derivatives were produced on interactions with phenylhydrazine and 2-cyanoethanohydrazide. The antioxidant activity of the synthesized compounds was assessed using the phosphomolybdenum technique and ascorbic acid as a standard. The findings displayed that indolyl-based azine, pyrazolidine, cyanoacetamide, and benzodiazepine derivatives were the most active antioxidants. [ABSTRACT FROM AUTHOR]

In an attempt to develop new antifungal and antibacterial agents; new series of chromen-2-one and chromen-2-imine derivatives bearing an aryldiazenyl group were synthesized. 2-Chromenones were synthesized through ring closure of 5-aryldiazenylsalicylaldehyde derivatives by ethyl acetoacetate, diethylmalonate and hippuric acid. 2-Chromenimines were synthesized through ring closure of 5-aryldiazenylsalicylaldehydes by malononitrile, cyanoacetamide and cyanoacetamide derivatives. The Knoevenagel reaction between 5-(aryldiazenyl)salicylaldehydes and ethyl cyanoacetate produced coumarin or iminocoumarin depends on the nature of the aromatic ring substituent. The antimicrobial activity for the synthesized chromen-2-one and chromen-2-imine derivatives were evaluated. [ABSTRACT FROM AUTHOR]