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.

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.

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.

Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis.

The crystal and mol-ecular structures of the title CuII complex, isolated as a dihydrate, [Cu(C21H14N3O3)2]·2H2O, reveals a highly distorted coordination geometry inter-mediate between square-planar and tetra-hedral defined by an N2O2 donor set derived from two mono-anionic bidentate ligands. Furthermore, each six-membered chelate ring adopts an envelope conformation with the Cu atom being the flap. In the crystal, imidazolyl-amine-N-H⋯O(water), water-O-H⋯O(coordinated, nitro and water), phenyl-C-H⋯O(nitro) and π(imidazol-yl)-π(nitro-benzene) [inter-centroid distances = 3.7452 (14) and 3.6647 (13) Å] contacts link the components into a supra-molecular layer lying parallel to (101). The connections between layers forming a three-dimensional architecture are of the types nitro-benzene-C-H⋯O(nitro) and phenyl-C-H⋯π(phen-yl). The distorted coordination geometry for the CuII atom is highlighted in an analysis of the Hirshfeld surface calculated for the metal centre alone. The significance of the inter-molecular contacts is also revealed in a study of the calculated Hirshfeld surfaces; the dominant contacts in the crystal are H⋯H (41.0%), O⋯H/H⋯O (27.1%) and C⋯H/H⋯C (19.6%).

Solution properties and taste behavior of lactose monohydrate in aqueous ascorbic acid solutions at different temperatures: Volumetric and rheological approach.

The densities and viscosities of lactose monohydrate in aqueous ascorbic acid solutions with several molal concentrations m=(0.00-0.08)molkg(-1) of ascorbic acid were determined at T=(298.15-318.15)K and pressure p=101kPa. Using experimental data apparent molar volume (ϕV), standard partial molar volume (ϕV(0)), the slope (SV(∗)), apparent specific volumes (ϕVsp), standard isobaric partial molar expansibility (ϕE(0)) and its temperature dependence [Formula: see text] the viscosity B-coefficient and solvation number (Sn) were determined. Viscosity B-coefficients were further employed to obtain the free energies of activation of viscous flow per mole of the solvents (Δµ1(0≠)) and of the solute (Δµ2(0≠)). Effects of molality, solute structure and temperature and taste behavior were analyzed in terms of solute-solute and solute-solvent interactions; results revealed that the solutions are characterized predominantly by solute-solvent interactions and lactose monohydrate behaves as a long-range structure maker.

Blood pressure variability and baroreflex sensitivity of a healthy male during cold pressor test that induced development of neurocardiogenic syncope.

BACKGROUND: The cold pressor test (CPT) is a recognized physiological technique to evaluate autonomic cardiovascular function. The present case study assessed the cardiovascular response of a healthy adult male during 3 min of CPT. METHODS: Heart rate (HR) by single-lead electrocardiography and blood pressure (BP) by an arterial tonometer of the participant on a beat-to-beat basis were recorded before and during CPT. RESULTS: HR during CPT showed a biphasic pattern with an initial increase from baseline (86 bpm) to the first 30 s of CPT (93 bpm) followed by a decrease. It dropped to 51 bpm during the last 30 s of CPT. Systolic blood pressure (SBP) increased from baseline (110 mmHg) to 1 min (122 mmHg) followed by a decrease. SBP immediately after CPT reduced to 57 mmHg. Diastolic blood pressure (DBP) from baseline (71 mmHg) slightly increased to 75 mmHg up to 90 s of the test, thereafter it registered a fall, and during the last 30 s of CPT, DBP fell to 30 mmHg. Stroke volume increased from baseline (75 mL/min) to the first 30 s (99 mL/min), followed by a slight reduction which was maintained till last of the test (70 mL/min). Cardiac output after an initial increase from baseline (6.4 L/min) to the first 30 s (9.2 L/min) decreased to 4.1 L/min during the last 30 s of the test. Baroreflex sensitivity (BRS) from baseline (9.32 ms/mmHg) plummeted to 6.67 ms/mmHg during the first 30 s of CPT followed by an increase, and after CPT, BRS was increased to 15.23 ms/mmHg. Other cardiovascular parameters such as myocardial contractility (dp/dt), total peripheral resistance, and mean arterial pressure were reduced in the individual at the time of loss of consciousness that occurred at the end of the last 30 s of CPT. CONCLUSIONS: The present case study described the modulation of cardiovascular functions of a healthy male during CPT, which finally led to the development of neurocardiogenic syncope characterized by hypotension and bradycardia.

Sex Difference in the Effect of Whole Body Heating on Cardiovascular Functions.

Cold pressor test (CPT) is a well-known method for evaluating non-baroreflex mediated autonomic cardiovascular functions in humans. It has been reported that autonomic cardiovascular response to CPT differs in males and females and that heat stress attenuates the increase in arterial blood pressure during CPT. Study has also indicated that heat stress attenuates the increase in arterial blood pressure during CPT. The present study assessed the autonomic cardiovascular reactivity in males and females during cold pressor test before and after whole body heating for 40 min. 20 healthy Indian males and 18 females participated in the study. The participants were exposed to 40°C dry bulb temperature and 40% relative humidity in a simulated thermal chamber. They performed CPT before and after heat stress and their beat to beat heart rate and blood pressure were recorded. It was observed that baroreflex sensitivity (BRS) was significantly lower in females during CPT before heat stress (p < 0.01) as well as after heat stress (p < 0.01). Moreover, following whole body heating, the BRS during CPT increased slightly in females but not in males. Stroke Volume (SV) increased significantly during CPT before heat stress in females from pre-heat baseline (82 ml/beat vs. 101 ml/beat) (p < 0.001) as well as during CPT after heat stress from post-heat baseline (75 ml/beat vs. 95 ml/ beat) (p < 0.01). SV increased significantly in males during CPT after heat stress only (p < 0.01) as compared to post-heat baseline (82.5 ml/beat vs. 94.5 ml/beat). Frequency domain analysis of heart rate variability indicated that during CPT, low frequency power in males was higher than females (p < 0.05) and high frequency power was higher in females than males (p < 0.05). This suggests that autonomic modulation of cardiovascular function during CPT in males is mediated mainly via sympathetic neural system and in females it is mediated via vagal system. LF/HF ratio during CPT was found to be significantly higher in males (2.54) than females (1.27) before heat stress (p < 0.01).

Effect of 11 months of yoga training on cardiorespiratory responses during the actual practice of Surya Namaskar.

BACKGROUND: Surya Namaskar (SN), a popular traditional Indian yogic practice, includes practicing 12 physical postures with alternate forward and backward bending movement of the body along with deep breathing maneuvers. The practice of SN has become popular among yoga practitioners and other fitness conscious people. The long-term effect of practicing SN and other yogic practices on cardiorespiratory responses during SN are lacking. AIM: The present study was conducted to study the effect of yogic training on various cardiorespiratory responses during the SN practice in yoga trainees after a time interval of 3, 6, and 11 months. MATERIALS AND METHODS: The present study was conducted on 9 healthy male Army soldiers who underwent training in various yoga postures including SN, meditation, and pranayama for 1 h daily for 11 months. First, second, and third phase of the study was conducted in the laboratory after completion of 3, 6, and 11 months of the yoga training. The participants performed SN along with other yogic practices in the laboratory as per their daily practice schedule. The cardiorespiratory responses of the volunteers were recorded during actual practice of SN. STATISTICAL ANALYSIS: One-way repeated measure ANOVA followed by Tukey HSD. RESULTS: Oxygen consumption and heart rate during actual practice of SN was 0.794 ± 0.252, 0.738 ± 0.229, and 0.560 ± 0.165 L/min and 92.1 ± 11.6, 97.9 ± 7.3 and 87.4 ± 9.2 beats/min respectively at 1(st) , 2(nd) , and 3(rd) phase of yoga training. Minute ventilation and tidal volume also reduced from 19.9 ± 4.65 to 17.8 ± 4.41 L/min and 1.091 ± 0.021 to 0.952 L/breath from 1(st) phase to 3(rd) phase of yoga training. However, respiratory parameters like breathing rate (fR) did not show any reduction across the three phases. CONCLUSION: The results of the present study indicated that yogic training caused conditioning of cardiorespiratory parameters except fR, which did not reduce across three phases of training.

Subjective and objective convergence of the eyes at simulated altitude of 18,000 feet preceded by short-term exposure to heat stress.

Armed forces personnel including military aviators are quite often exposed concurrently to various environmental stressors like high environmental temperature and hypoxia. Literatures have suggested that exposure to one environmental stressor may modify the physiological response on subsequent exposure to same or different stressor. The present study was undertaken to investigate the impact of cross tolerance between two environmental stressors of aviation (heat and hypoxia) in ten healthy adult males in a simulated altitude chamber in a within subject experimental study. They were assessed for their convergence ability of the eyes at ground and at simulated altitude of 18,000 ft with or without pre-exposure to heat stress. Subjective convergence at simulated altitude of 18,000 ft did not show any improvement following pre-exposure to heat stress. Objective convergence was improved following pre-exposure to heat stress and was found to be 10.76 cm and 9.10 cm without and with heat stress respectively at simulated altitude of 18,000 ft. Improved objective convergence at high altitude as a result of pre-exposure to heat stress is indicative of better ocular functions. This might benefit aviators while flying at hypoxic condition.

Comparison of cardiorespiratory responses between Surya Namaskar and bicycle exercise at similar energy expenditure level.

Surya Namaskar (SN), a popular traditional Indian yogic practice called "Sun Salutations", includes practice of twelve physical postures involving alternate backward bending and forward bending postures. The practice of twelve postures in succession makes one round of its practice. Many people practise it as part of their daily physical fitness regimen. No study is available to compare cardiorespiratory responses of SN with bicycle exercise (BE). 20 healthy Yoga instructors practicing various Yogic practices including SN since last 7-8 years participated in the study. They performed SN in the laboratory according to their customary daily practice routine. The subject also performed incremental load bicycle exercise test till exhaustion on their second visit for measuring their VO2 max. SN and BE were compared at three similar exercise intensity levels in terms of % of VO2 max. The exercise intensities were light (10-20% VO2 max), moderate (21-40% VO2 max) and high intensities (41-50% VO2 max). Heart rate at high work intensity was significantly higher in BE than SN (P < .001). Ventilation and carbon dioxide output were significantly higher in BE than SN at high exercise intensity (P < 0.001). Overall, cardiorespiratory stress is less in SN than BE at similar work intensities.

Apparent molar volumes and viscosity B-coefficients of glycine in aqueous silver sulphate solutions at T = (298.15, 308.15, 318.15) k.

Apparent molar volumes (φV) and viscosity B-coefficients for glycine in 0.005, 0.010, 0.015, and 0.020 mol dm-3 aqueous silver sulphate (Ag2SO4) solutions have been determined from solution density and viscosity measurements at (298.15, 308.15, and 318.15) K as a function of glycine concentration. The standard partial molar volume (φV0) and experimental slopes (SV*) obtained from the Masson equation have been interpreted in terms of solute-solvent and solute-solute interactions, respectively. The viscosity data were analyzed using the Jones-Dole equation, and the derived parameters A and B were interpreted in terms of solute-solute and solute-solvent interactions, respectively. The standard volumes of transfer (ΔφV0) and viscosity B-coefficients of transfer (ΔB) of glycine from water to aqueous Ag2SO4 solutions were derived to study various interactions in the ternary solutions. The structure making or breaking ability of glycine has been discussed in terms of the sign of (δ2φV0/δT2)P. The activation parameters of viscous flow for the ternary solutions were also calculated and explained in terms of transition state theory.

Characterization of a galactose binding serum lectin from the Indian catfish, Clarias batrachus: possible involvement of fish lectins in differential recognition of pathogens.

A lectin with molecular mass around 200 kDa was isolated from the serum of the Indian catfish Clarias batrachus. The bioactivity of this serum lectin was Ca2+ and pH dependent. The lectin appeared to be specific for alpha-methyl galactose and sialoglycoproteins like porcine and bovine submaxillary mucin and could agglutinate human, rabbit, mice, rat and chicken erythrocytes. This fish lectin was able to specifically agglutinate different gram negative bacteria. When it was checked against different strains of the fish pathogen Aeromonas sp., it significantly altered the viability and pathogenicity of the bacteria. Binding of the lectin to Aeromonas sp., resulted in a dose dependent increase in the bactericidal activity of fish macrophages. However, when the lectin was checked against different gram positive bacteria it could not agglutinate or affect the viability of those strains and also failed to bring about any significant change in the bactericidal potential of fish macrophages. The lectin was able to induce the proliferation of head kidney lymphocytes of Clarias and helped in the release of 'IL-1' like cytokines from head kidney macrophages.