An In-Silico Drug Designing Approach Attempted on a Newly Synthesized Co(II) Complex along with its Other Biological Activities: A Combined Investigation of both Experimental and Theoretical Aspects.

A new Co (II) complex incorporating a novel Schiff base ligand acquired from the condensation of 3,3'-Methylenedianiline and 2-Hydroxy-5-bromobenzaldehyde was synthesized and characterized. The synthesized complex was air and moisture stable, monomeric, and non-electrolytic in nature. Based on physical and spectral studies, tetrahedral conformation was ascribed to the synthesized Co (II) complex.Density Functional Theory (DFT) was used to analysis different electronic parameters of the optimized structure of Co(II) complex to reveal its stability.Using different analytic and spectroscopic techniques, the new Co (II) complex was established to interact with DNA quite effectively and works as an efficient metallo intercalators. The synthesized complex was discovered to cleave DNA significantly, so it can be inferred that the complex will inhibit the growth of pathogens. Molecular docking was performed to check the binding affinity of the cobalt complex with different receptors, responsible for different diseases. Proteins like progesterone receptor and induced myeloid leukemia cell differentiation Mcl-1 protein showed high binding affinity with this complex, and hence the complex might have some implications for inhibition of progesterone hormones in biological systems. Biological activity of the Co (II) complex was also predicted through computational analysis with SwissADME.Using strains of Escherichia coli, Klebsiella pneumoniae, Bacillus subtilis, and Staphylococcus aureus, an in vitro antibacterial activity of the ligand and Co (II) complex was carried out. This activity was further validated by a molecular docking investigation.

Synthesis of polymeric 2D-graphitic carbon nitride (g-C3N4) nanosheets for sustainable photodegradation of organic pollutants.

A superficial, one step thermal polycondensation method has been employed for the manifestation of graphene like graphitic carbon nitride (g-C3N4) catalyst. The as synthesized g-C3N4 was well characterized by SEM and EDAX analysis, XRD, ATR-IR, FTIR, Fluorescence spectroscopy, Raman spectroscopy and UV-Visible spectroscopy which provide structural, morphological assemblage relating to the structure of g-C3N4. The g-C3N4 showed that an outstanding photochemical stability, morphology, conductive carbon framework and superior photocatalytic activity. The band gap value of g-C3N4 is 2.34 eV determined using Tauc plot. Due to low band gap (2.33 eV) and unique morphology which provides high separation and migration ability of the photogenerated charges, the g-C3N4 shows enhanced photocatalytic activity for the removal of many organic dyes such as Rhodamine B (RhB), Crystal Violet (CV), Methylene Blue (MB), Methyl Orange (MO), Naphthol Orange (NO) and a phenol derivative, p-Nitrophenol (p-NP). Among them, RhB dye was degraded almost 81 % at 90 min under sunlight irradiation in presence g-C3N4 while other dyes and p-NP was degraded at lower rate. From the experimental data, it was found that MO and p-NP degradation rate was least. The rate constant for degradation of Rh B is 1.1 × 10-2 min-1. Therefore, g-C3N4 can be used as an efficient photocatalyst for waste water treatment by the removal of such organic pollutants.

Synthesis and Characterization of Zn(II) Complex of 4-chloro-2-(((2-phenoxyphenyl)imino)methyl)phenol and its Biological Efficacies: DNA Interaction, ADMET, DFT and Molecular Docking Study.

Condensing 2-phenoxyaniline with 5-chlorosalicyldehyde under reflux conditions, a 4-chloro-2-(((2-phenoxyphenyl)imino)methyl)phenol Schiff base has been Synthesized. A zinc complex was synthesized by combining the ligand in a 1:1 molar ratio with zinc sulphateheptahydrate. Mass spectroscopy, NMR, infrared, and elemental analysis were used to characterize the ligand and zinc complex. By measuring the molar conductance, the non-electrolytic character of the complex was confirmed. The zinc ion is coordinated in a pentadentate manner, according to an IR and NMR investigation. Viscosity measurements, absorption and fluorescence spectroscopy were utilized to examine the complex's interaction with CT (calf thymus) DNA. Furthermore, the ligand and complex's ADMET characteristics were ascertained through the use of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) study. Calculation of the different electronic parameters of the optimized structure through Density Functional Theory (DFT) indicated the stability of the Zn(II) complex. Molecular docking study reflected the future opportunity for the consideration of Zn(II) complex to fight against Alzheimer and Glaucoma diseases.

Objective assessment of fatigue among aviation personnel using a bio-mathematical model: An experimental study.

Background: There are many subjective and objective tools to detect, assess, and quantify fatigue. This study is a novice attempt to assess the occupational fatigue among the aviation personnel employing a computerized work-rest schedule tool integrated with actigraphy. Methods: Thirty-eight aviation personnel were assessed for their sleep by using an actigraphy device. A work-rest scheduling software program called Fatigue Avoidance Scheduling Tool (FAST) was used to obtain fatigue parameters like Fatigue Risk Time (FRT), Fatigue Free Time (FFT), and Fatigue Free Occupational Time (FFOT). Results: The percentages of crew having a night sleep of the duration of more than 6 hours were 50% (Mon), 44.7% (Tue), 44.7% (Wed), and 47.3% (Thu) for weekdays and 65.8% (Fri), 57.9% (Sat), and 57.9% (Sun) for the weekend. There was a gradual increase in FRT, FFT, and FFOT from Day 1 to Day 5 of the week, and the differences were statistically significant. Conclusion: Increase in the FRT with a reciprocal drop of FFT and FFOT was observed with the progress of the week. Total Sleep Time (TST) of less than 8 hours could be the reason for a gradual increase in sleep debt, leading to fatigue depicted as increase in fatigue risk parameter FRT and gradual decrease in fatigue preventing parameters like FFT and FFOT. It was further confirmed by regression analysis in which TST was found to be a statistically significant predictor for all fatigue parameters. Regression equation for FFOT as 498.53 + (0.39 x TST) - (58.8 x Day of the week) can be used.

"Synthesis and characterization of a novel pyridinium iodide-tagged Schiff base and its metal complexes as potential ACHN inhibitors".

In quest of developing an efficient and effective drug against the ACHN human renal adenocarcinoma cell line herein, we report the synthesis and characterization of a novel Pyridinium iodide-tagged Schiff base (5) and its Cu (II)/Zn (II)/Cd (II)-complexes (6). The synthesized compounds are well characterized by Elemental analysis, UV-Visible, FTIR, Magnetic Susceptibility, NMR, HRMS, MALDI, and PXRD techniques. They were then subsequently tested on the ACHN cell lines using MTT assays and their IC50 values were determined, followed by their ROS production capacity. Among the tested compounds Zn (II)-complex 6(b) was found to be the most potent one with a minimum IC50 value while the ligand (5) was the least.

Synthesis of Novel [{(2-Amino-5-Nitro-N-[(E)-Thiophen-2-yl-Methylidene]Aniline-κ3N1:N4:S)(Sulphato-κ2O1:O3)}Zinc(II)] Complex with Physico-Chemical and Biological Perspective Exploration: A Combined Experimental and Computational Studies.

A novel metal complex was synthesized using freshly prepared 2-Amino-5-nitro-N-[(E)-thiophen-2-yl-methylidene]aniline ligand with Zn (II) sulphate heptahydrate in a 1:1 molar ratio. The ligand and the complex were characterized using different spectroscopic techniques, and the complex was assigned a distorted square pyramidal geometry. Additionally, DNA binding assays and antibacterial activity were used to assess the biological perspectives for the synthesized complex, including the ligand and complex which was further confirmed by molecular docking. Fluorescence Spectroscopy, viscosity measurement, and adsorption measurement were used to investigate the interaction of the Zn (II) complex with CT-DNA. A comparative in vitro antibacterial activity study against Escherichia coli, Klebsiella pneumoniae, Bacillus subtilis, and Staphylococcus aureus strains were studied with free ligand and Zn (II) metal complex. The stable geometry of the complex was additionally established through computational simulation utilizing density functional theory, which was followed by the calculation of several electronic properties. The ADMET characteristics of the complex and ligand were also assessed using ADMET analysis. The in-silico ADMET properties pointed to a significant drug-likeness feature in the synthesized compounds, based on the Lipinski criteria.

Copper borate (CuB4O7)-promoted multi-component green synthesis of 2,4,5-triarylimidazole derivatives and evidence of in situ conversion of copper borate (CuB4O7) into Cu(OAc)2 in the presence of NH4OAc.

A green, efficient, and straightforward methodology for the three-component synthesis of 2,4,5-triarylimidazole has been developed under solvent-free conditions using unconventional CuB4O7 as a promoter. This green approach encouragingly provides access to a library of 2,4,5-tri-arylimidazole. Also, we have been able to isolate the compound (5) and (6) in situ, which provides an insight into the direct conversion of CuB4O7 into copper acetate in the presence of NH4OAc under solvent-free condition. The main advantage of this protocol includes an easy reaction procedure, short reaction time, and easy work up of the product without using any tedious separation method.

Environmentally benign approach towards C-S cross-coupling reaction by organo-copper(II) complex.

C-S cross-coupling reaction in water giving an excellent yield of the desired C-S coupled product by using a newly developed Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato] copper(II) dehydrate complex as catalyst. Although it was the first report of the synthesis of such a novel organo-copper complex from our laboratory, its potential catalytic application was not tested so far. Keeping this in mind and based on our anticipation, we developed a greener route for the C-S coupling reaction. The result is very interesting and comprises the subject matter of this report.

Synthesis, characterization and computational study on potential inhibitory action of novel azo imidazole derivatives against COVID-19 main protease (Mpro: 6LU7).

A series of six novel imidazole anchored azo-imidazole derivatives (L1-L6) have been prepared by the simple condensation reaction of azo-coupled ortho-vaniline precursor with amino functionalised imidazole derivative and the synthesized derivatives (L1-L6) have been characterized by different analytical and spectroscopic techniques. Molecular docking studies were carried out to ascertain the inhibitory action of studied ligands (L1-L6) against the Main Protease (6LU7) of novel coronavirus (COVID-19). The result of the docking of L1-L6 showed a significant inhibitory action against the Main protease (Mpro) of SARS-CoV-2 and the binding energy (ΔG) values of the ligands (L1-L6) against the protein 6LU7 have found to be -7.7 Kcal/mole (L1), -7.4 Kcal/mole (L2), -6.7 Kcal/mole (L3), -7.9 Kcal/mole (L4), -8.1 Kcal/mole (L5) and -7.9 Kcal/mole (L6). Pharmacokinetic properties (ADME) of the ligands (L1-L6) have also been studied.

Exploration of inhibitory action of Azo imidazole derivatives against COVID-19 main protease (Mpro): A computational study.

Four novel ionic liquid tagged azo-azomethine derivatives (L1-L4) have been prepared by the condensation reaction of azo-coupled ortho-vaniline precursor with amino functionalised imidazole derivative and the synthesized derivatives (L1-L4) have been characterized by different analytical and spectroscopic techniques. Molecular docking studies were carried out to ascertain the inhibitory action of studied ligands (L1-L4) against the Main Protease (6LU7) of novel coronavisrus (COVID-19). The result of the docking of L1-L4 showed a significant inhibitory action against the Main protease (Mpro) of SARS-CoV-2 and the binding energy (ΔG) values of the ligands (L1-L4) against the protein 6LU7 have found to be -7.7 Kcal/mole (L1), -7.0 Kcal/mole (L2), -7.9 Kcal/mole (L3), and -7.9 Kcal/mole (L4).The efficiency of the ligands has been compared with the FDA approved and clinically trial drugs such as remdesivir, Chloroquin and Hydroxychloroquin and native ligand N3 of main protease 6LU7 to ascertain the inhibitory potential of the studied ligands (L1-L4) against the protein 6LU7. Pharmacokinetic properties (ADME) of the ligands (L1-L4) have also been studied.