Proficient routes were devised for coupling different aromatic/aliphatic acids with amines to form amide linkage using various catalysts. Under the optimized reaction conditions, highest conversion was possible without formation of any by-products. All synthesized compounds were purified using column chromatography and characterized by mass spectrometry, nuclear magnetic resonance spectrometry and liquid chromatography-mass spectrometric analysis.

A series of benzofuran derivatives compounds have been designed and synthesized. Here, Benzofuran linked with pyridinone compounds is reported. The desired compounds were prepared by using 2-nitrosalisaldehydnitrile (1). After, this is treated with chloroacetone, which results in the formation of 1-(3-amino-5-nitro-1-benzofuran-2-yl) ethanone (2). Later the 3a-b is produced by a reaction of acetylation and benzylation on compound 2 respectively. The alkylation of compounds 4a-b react with sodium hydroxide, we get new pyridinone compounds. All the synthesized compounds were characterized by IR, 1H NMR, and GCM. Further, these have been screened for their antimicrobial, and antioxidant activity. Along with this activity reference we design drug discovery of Molecular docking study by using different computational software.

Wide range of 2,4,5-trisubstituted imidazoles were synthesized using eco-friendly, readily available, inexpensive Zn(OAc)2•2H2O (5 mol%) under solvent-free conditions in moderate to excellent yields by condensation from aldehyde, ammonium acetate and benzil at 70 0C. The optimized reaction parameters were successfully applied for the synthesis of divergent 1,2,4,5-tetrasubstitued imidazoles using aromatic amine as fourth component. All the imidazole derivatives were sufficiently characterized by IR, NMR and Mass spectral analyses.

In the present work the synthesis of 4-phenyl-2, 6-di (thiazol-2-yl) pyridine copper chloride (abbreviated as Cu-DTPy) complex using copper (II) chloride and 2, 6-di (thiazol-2-yl) pyridine has been carried out. The complex has been specified by UV-Vis, FT-IR, CHNS and ESI-MS methods of analysis. The synthesized copper complex has been used as catalyst in the oxidation of p-aminophenol using hexacyanoferrate (III) ions as an oxidant in aqueous alkaline medium by kinetic-spectrophotometric method. This experimental work was carried out at optimum pH 11.0 and temperature 25ºC. The variation of effect of concentration of p-aminophenol (abbreviated as PAP), hexacyanoferrate (III) ions, and Cu-DTPy catalyst on reaction rate has been studied. Thermodynamic parameters such as free energy of activation, activation energy, enthalpy and frequency factor have been evaluated with the change in rate of the reaction at four disparate temperatures i.e. 25-40ᵒC. The oxidation products have been identified by FT-IR and ESI-MS spectroscopic analytical techniques. The major product of this reaction is NN’-bis-(p-hydroxyphenyl)-2-hydroxy-5-amino-1,4-benzoquinone di-imine. Thus, this method is highly efficient and environmentally safe to remove PAP from polluted water resources.

The aim of this study was the investigation of how adsorbents made from Leucaena leucocephala (L. Leu) leaf and bark materials were effective in treating wastewater containing methyl red dye (MeReD). The functional groups in the phytochemical elements from the bark and leaves of L.Leu offer active surface sites and enable the adsorption mechanism. The investigations were done in batch mode. Contact time, adsorbent dose concentration, temperature, pH, and initial MeReD concentration were all examined as significant parameters impacting the sorption process. The study found that significant MeReD removal efficiency was achieved after 90 min of contact time, pH 4.0 units, 1.2 gm/L adsorbent dose concentration, 100 ppm initial MeReD quantity, and 30 oC temperature. The developed adsorbents were applied to samples gathered from dye companies in Hyderabad and Guntur. The extraction of MeReD (81.2% to 90.0%) from untreated wastewater contaminated with MeReD using developed adsorbents was very efficient.

Single crystal X-ray diffraction is the only experimental technique available to elucidate the complete three-dimensional structure of the samples at molecular and atomic levels. But this technique demands defect-free single crystals. Growing good quality single crystals which are suitable to collect X-ray intensity data is an art rather than science. Among the various crystal growth methods, the most effective and commonly used is the slow evaporation method. Using this method, defect-free single crystals of the ground mixture of gallic acid (GA) and butyramide (BU) taken in a 1:1 molar ratio are obtained. The compound was subjected to experimental characterizations like; PXRD, FTIR, SCXRD, and TGA. Further, these results were utilized in the computational characterizations namely, Hirshfeld surface analysis, interaction energy calculations, DFT studies, and docking studies. Structural characterization revealed that the GA-BU compound was crystallized as a cocrystal hydrate with 2:1:1 stoichiometry in a monoclinic crystal system and P21/n space group. Structural studies exposed the presence of various inter and intramolecular hydrogen bond interactions, ring synthons, DDAA environment of the water molecule, and π ... π stacking interactions. The contribution of the several close contacts to the crystal structure, the influence of different interaction energies in the packing, the HOMO-LUMO energy gap, and the location of reactive sites were realized through computational studies. Further, a molecular docking study has been performed to check the antiviral activity of the title compound against COVID-19.

Experience plays a vital role in the decision-making (DM) process. In this paper simulation, modeling, and analysis of past experience over DM has been done using the Iowa gambling task (IGT). The Human DM process is very complex and difficult to model through computational methods because it is a subjective type of process and varies person-to-person. Therefore, this study is an attempt to simulate a DM model similar to the human DM process. For this collection of real data was done and was provided as input to the developed eight Reinforcement Learning (RL) models. The result shows that the performance of the model based on Prospect Utility (PU) learned with Decay Reinforcement Rule (DRI) and Trial Dependency Choice (TDC) is better as compared to other models. It is observed from the analysis of data and also validated that simulation and models output that the experienced group performs better than inexperienced.

The chitosan-coated neem flower powder was prepared and employed as an adsorbent for the removal of cationic methylene blue from an aqueous medium. The interaction of chitosan with neem flower was concluded by FTIR. The BET surface area was evaluated for the prepared NFC adsorbent. The adsorption of methylene blue dye onto chitosan-coated neem flower powder (bio-adsorbent) was carried out by varying the concentration of dye, pH, temperature and concentration of adsorbent. The adsorption capacity was evaluated by using Freundlich and Langmuir models. The adsorption data were further analysed with the help of pseudo-first and second-order kinetic models. The thermodynamic parameters were evaluated to comprehend the nature of the adsorption process.

In this paper, Finite Element Analysis was used to simulate ship hatch covers with different grid geometries viz. Square grid, Inclined grid, Diamond grid and Honeycomb grid. The entire finite element analysis results were generated by ANSYS® 2022 workbench environment. The hatch cover provides an air tight barrier protection for the cargo. For the present simulation the original hatch cover dimensions are used (21000 × 14000 × 300 mm). The principle objective of the present paper is aimed at proposing a light-weight material, so called glass fibre reinforced plastic material over the existing steel to reduce the weight for the cargo ship to improve the efficiency by reducing fuel consumption so that dead weight is downgraded. Glass fibre reinforced hatch cover also reduces man power for the process of handling the hatch cover. Based upon the finite element analysis outcomes of different grid geometries are Square, Inclined, Diamond, Honeycomb optimal core grid of hatch cover was chosen. A scaled down model of hatch cover using glass fibre reinforced plastic with an optimal grid structure has been also developed in this paper.

The synthesis, anticancer and antimicrobial properties of novel N-aryl-2-(5-aryltetrazol-2-yl)acetamides were discussed. Novel N-aryl-2H-tetrazoles were synthesized and modified in order to obtain the compounds with a satisfactory pharmacological profile. The structures of target substances were confirmed by using ¹H spectroscopy, mass spectrometry and elemental analysis. Anticancer activity screening was carried out within the framework of Developmental Therapeutic Program of the National Cancer Institute's (DTP, NCI, Bethesda, Maryland, USA). The compounds with significant levels of anticancer activities have been found that can be used for further optimization. The antimicrobial activity of the synthesized substances was evaluated by the value of the MIC and minimum fungicidal and bactericidal concentration. The findings exhibited that the compounds possessed moderate antimicrobial potential.