A simple and efficient method for the synthesis of fifteen novel ketene dithioacetals (2-(6-amino5-cyano-4-aryl-4H-1,3-dithiin-2-ylidene) malononitrile) via a one-pot three-component reaction of activated methylene group malononitrile with carbon disulfide in the presence of arylidene malononitriles were reported. The effects of LiOH.H₂O as a base at different concentrations have been investigated and can provide products in good yields at 40-50ºC temperature (54-89%). All the synthesized ketene dithioacetals compounds (MCB1-MCB15) were checked for favorable pharmacokinetic param¬eters along with toxicities which are based on drug-likeness explained by Lipinski’s rule of five by Med chem designer software correlated with that of pkCSM online tool. Explorations of synthesized ketene dithioacetals compounds for the antimicrobial study were found to be effective towards Staphylococcus aureus (MCB5 and MCB13) with a zone of inhibition at 26mm and 22mm which is compared to that of standard ciprofloxacin (26mm). This made our study to explore the inhibition mechanism with the help of molecular docking studies with possible binding energies (-6.4 to -8.9 kJ/mol) by pyrx 0.8 software to represent a good prediction of interactions between the ligand and protein (2XCT). Further evaluation of druggability and ADMET predictions compounds MCB5 and MCB13 were found to be effective. Based on the in-vitro and in-silico studies a series of ketene dithioacetals compounds may be helpful for further studying SAR and designing more potent antimicrobials.

Nickel based bimetallic nanocrystals, iridium-nickel play an imperative role in catalysis, electrocatalysis, and magnetic applications. In the present work Ir-Ni bimetallic nanoalloys were synthesized by modified polyol reduction method with different cationic, anionic, and non-ionic surface active agents like CTAB, SDS, TSC, and PVP. The non-ionic surface active agent PVP produced a better effect on nanoparticle size than cationic and anionic surfactants. The synthesized bimetallic nanocrystals were characterized by UV-Vis, XRD, FTIR, FESEM, and HRTEM techniques. XRD and FTIR verify the nature of synthesized bimetallic nanocrystals and the interaction between stabilizers and nanoparticles. HRTEM studies reveal that the PVP stabilized Ir-Ni (3:1) and Ir-Ni (1:1) bimetallic nanocrystals are small in size and less dispersed. Particle size range of these nanoparticles is from (1.77-2.36) nm. FESEM images show that nanoparticles are in quasi spherical shape. EDX analysis indicates that the resultant particles are core shell structure with Ni core and Ir shell.

The novel class of multi-substituted indolylimidazole derivatives series substituted 3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indole and substituted 5-bromo-3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indole was synthesized utilising a green and efficient one-pot four components condensation of indole-3-carbaldehyde, benzil, ammonium acetate and various amines under microwave irradiation using Amberlyst A-15 as a recyclable catalyst. The catalyst Amberlyst A-15 has recovered from the reaction mixture and reused repeatedly for the next reaction. The key advantage of this process involves eco-friendly, very short reaction time, cost-effectiveness with the reusability of catalyst, easy workup, and purification of the product with excellent yields. FTIR, 1HNMR and Mass spectrometric studies analyzed and established the structures of all newly synthesized compounds.

Due to the new hopes for treatment of multiple sclerosis (MS) diseases by Teriflunomide (TFN), in this project, a cheap, robust, and fully validated method has been developed both for determination of assay content in API (active pharmaceutical ingredient), and for related impurities analysis (RIA). To operate the method, a common C18, end-capped (250 × 4.6) mm, 5µm liquid chromatography column, was applied. The mobile phase A was prepared by dissolving 2.74 g (20mM) of PDP (potassium dihydrogen phosphate) and 3.72 g (50mM) of PC (potassium chloride) in water (1000 mL). Then, pH was adjusted to 3.0 by adding OPA (ortho-phosphoric acid) 85%; while, the mobile phase B was acetonitrile (ACN) (100%). In order to confirm the experimental data about the λmax of TFN, we have used the Born-Oppenheimer molecular dynamics (BOMD) simulations, quantum mechanics (QM), and TD-DFT calculations. According to the results, the method showed a high level of suitability, specificity, linearity, accuracy, precision, repeatability, robustness, and reliable detection limit.

Flow shop scheduling problems with rudimentary criteria of minimum makespan are the most important investigated problems in the field of scheduling. Generally during the process of generating an optimal sequence, multiple partial sequences claiming the optimal value of makespan are observed. In this paper a novel tie-breaking rule to select one of the best optimal sequences out of all possible partial sequences is developed which then applied to Nawaz-Enscore-Ham (NEH) heuristic to solve the scheduling problems in permutation flowshop without increasing the computational complexity. The performance of proposed heuristic is tested with other existing tie-breaking heuristics of similar complexity over Taillard and VRF's instances. Computational results reveal that in terms of solution quality, the proposed heuristic outperforms over the other NEH based heuristics of the same complexity reported in literature.

Sulfonamides are a very good antibacterial agent that targets essential bacterial enzymes specifically DNA gyrase. The objective of the present work was to investigate the molecular docking of the (4-(tert-butyl)-N,N-diethylbenzenesulfonamide) with the DNA gyrase of S. aureus. The energy-free topoisomerase activity of the A subunit, which breaks the DNA, is inhibited by 4-quilones such as nalidixic acid and ciprofloxacin. The energy transducing activity of the B subunit is inhibited by novobiocin and other coumarin antibiotics. Single crystal X-ray diffractometer study was carried out to understand the structure, physical and chemical reactive parameters, the title compound is crystallized under monoclinic crystal system with the space group of P21/C. To understand the behaviour of the title compound in living organism, Absorption, Distribution, Metabolism, Excretion analysis was done using Swiss ADME and Osiris data warrior tool. Further, Toxicity of the title compound was predicted by using PKCSM online software.

The corrosion inhibition efficiency of the Schiff base N,N’-(5,5-dimethylcyclohexane-1,3-diylidene)dianiline (DmChDa) on mild steel in 1M HCl and 0.5M H₂SO₄ was evaluated using gravimetric, electrochemical impedance spectroscopy, potentiodynamic polarization and electrochemical noise measurement. Experimental results established that DmChDa possess relatively high corrosion inhibition capacity. Langmuir and El-Awady adsorption isotherms were obeyed by the Schiff base in 1M HCl and 0.5M H₂SO₄ respectively. SEM analysis showed that DmChDa was adsorbed on the steel surface during corrosion inhibition. The variation of metal dissolution with temperature was also examined using gravimetric study.

This paper offers a novel multiobjective approach – Multiobjective Ions Motion Optimization (MOIMO) algorithm stimulated by the movements of ions in nature. The main inspiration behind this approach is the force of attraction and repulsion between anions and cations. A storage and leader selection strategy is combined with the single objective Ions Motion Optimization (IMO) approach to estimate the Pareto optimum front for multiobjective optimization. The proposed method is applied to 18 different benchmark test functions to confirm its efficiency in finding optimal solutions. The outcomes are compared with three novel and well-accepted techniques in the literature using five performance parameters quantitatively and obtained Pareto fronts qualitatively. The comparison proves that MOIMO can approximate Pareto optimal solutions with good convergence and coverage with minimum computational time.

To generate a new class of scaffolds with amended anti-microbial potency, synthesis and in vitro biological evaluation of a series of 2-((5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl)methylthio)-5-substitutedphenyl-1,3,4-oxadiazole (5a-5o) having S-Methylene linkage between the two 1,3,4-diisoxazole rings is reported. Anti-microbial properties of the entire compounds were investigated in a broad panel of some selected gram-positive bacterial strains, gram-negative bacterial strain, and fungal strains using the broth microdilution method. The results were dominant on –Cl and –NO₂ functionality than the used standard drug.

Past researches on 4-thiazolidinone nucleus have revealed the prominent potential of derivatives containing this nucleus to be developed as a potent therapeutic agent. Because of these biological activities, their structure-activity relationship has created an interest for medicinal chemists leading to the discovery of a number of lead molecules. This review highlights the routes for its synthesis and summarizes the past and recent studies on its biological activities to guide the medicinal chemists working on this nucleus in the development of clinically viable drugs.