ADMET, Pharmacokinetic and Docking properties of the fungal drug 2- (2, 4-difluorophenyl)-1, 3-bis (1, 2, 4-triazol-1-yl) propan-2-ol by using Quantum computational methods

The current study contributes to a better knowledge of the FCZ's characteristics and bioactivity. The ADMET properties have been calculated and the results have been illustrated; as a result, it has become quite popular for virtual pharmaceutical analysis. This research aims to examine FCZ’s optimized structure and properties by analyzing various computational calculations. Bond length, Bond angle, Mulliken charges have been analyzed for the studies. The experimental geometrical parameters and theoretical data were compared with ADME parameters, biomarker properties, pH value, drug like nature, Marvin sketch, Swiss ADME to quantify molecular descriptors just as to survey atomic elements. ADMET properties introduce the influence of the drug levels and its kinetics with the tissues of the body. It also explains about the metabolism, toxicity of the drugs when introduced to the system. The analysis on pharmacokinetic properties has helped a lot in the drug development for further studies. The target prediction of FCZ has been studied along with the docking study. Docking study is an important program in order to study about the binding of the small ligand into a receptor like proteins. This method is very useful in drug discovery which provides insights into various studies. This will help in further development of the drugs which will finally help the society in large scale. FCZ helps pharmaceutical industry in developing the drugs to treat chronic disease when combined with other molecules. Hence the present study is really helpful in drug designing and in the development of new drugs

Investigating the physicochemical properties and pharmacokinetics of curcumin employing density functional theory and gastric protection

The extraction, isolation as well as theoretical investigation of Cumcuma Xanthoriz (cxz) molecule was evaluated to ascertain the physicochemical properties (pc) of the investigated compound. The plant extracts were isolated and characterized using NMR, FT-IR and UV-Vis Spectroscopy study. Pre-geometry characterization as well as theoretical analysis were performed within the frame of density functional theory (DFT) at B3LYP/6-311++ G (d,p) level of theory. Global descriptors were calculated at the same level of theory to ascertain the molecular stability, chemical reactivity of the investigated molecules. Stabilization studies was conducted to properly evaluate the stability of the complex and as such, the result obtained divulged that the charge delocalization from sigma (σ) to anti-sigma (σ*) molecular orbital contributed chiefly to the molecular stability of the studied compound. The calculated UV-Vis spectroscopy study reveal that all absorption spectrum occurred at the visible region (400nm-700nm) which correlate with the experimental ʎmax obtained. Excitation of CXZ was observed to emanate from π→π*electronic transition. Result from the topology and admet properties explicates that CXZ molecule exhibited good ADMET properties and therefore suggests its suitability as potential plant based drug

ADMET, Pharmacokinetic and Docking properties of the fungal drug 2- (2, 4-difluorophenyl)-1, 3-bis (1, 2, 4-triazol-1-yl) propan-2-ol by using Quantum computational methods

58-64The current study contributes to a better knowledge of the FCZ's characteristics and bioactivity. The ADMET properties have been calculated and the results have been illustrated; as a result, it has become quite popular for virtual pharmaceutical analysis. This research aims to examine FCZ’s optimized structure and properties by analyzing various computational calculations. Bond length, Bond angle, Mulliken charges have been analyzed for the studies. The experimental geometrical parameters and theoretical data were compared with ADME parameters, biomarker properties, pH value, drug like nature, Marvin sketch, Swiss ADME to quantify molecular descriptors just as to survey atomic elements. ADMET properties introduce the influence of the drug levels and its kinetics with the tissues of the body. It also explains about the metabolism, toxicity of the drugs when introduced to the system. The analysis on pharmacokinetic properties has helped a lot in the drug development for further studies. The target prediction of FCZ has been studied along with the docking study. Docking study is an important program in order to study about the binding of the small ligand into a receptor like proteins. This method is very useful in drug discovery which provides insights into various studies. This will help in further development of the drugs which will finally help the society in large scale. FCZ helps pharmaceutical industry in developing the drugs to treat chronic disease when combined with other molecules. Hence the present study is really helpful in drug designing and in the development of new drugs

Exploring linear and nonlinear optical behaviour of morpholine p-nitrophenol crystal: Computational and experimental analysis

Optically good quality morpholine p-nitrophenol (MPN) crystal was effectively grown from a slow evaporation technique. Unit cell parameters of MPN were estimated by single crystal X-ray diffraction and it crystallizes in the P21/c space group. The existence of several functional groups in MPN is established by FTIR analysis. UV–vis-NIR spectroscopy inspected the lower cut-off wavelength and band gap energy of MPN. A fluorescence spectral analysis of MPN was carried out. Experimental and computational calculations of nonlinear optical activity have been studied. The second harmonic generation of MPN is 1.9 times greater than the reference KDP material. Using the Z-scan approach, the grown crystal's third-order NLO susceptibility (χ3) was determined. The laser damage threshold of MPN crystal is studied and it is estimated as 5.12 GW/cm2. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and molecular tying-up explorations were executed. Ground state enhanced geometry and molecular electrostatic potential (MEP) were analysed

Effect of Automated Drip Irrigation System on Yield and Water Use Efficiency of Tomato (Solanum lycopersicum L.)

Field experiment was conducted to evaluate the performance of different automated drip irrigation on tomato crop under sandy clay loam soil in Tamil Nadu Agricultural University during kharif 2019 and kharif 2020. Five treatments comprising 4 different automated drip irrigation systems are time based drip irrigation, volume based drip irrigation, soil moisture sensor based irrigation, switching tensiometer based irrigation and one is conventional method of irrigation were tested. The results revealed that tensiometer based drip irrigation recorded higher fruit yield of 95.11 and 96.21 t ha-1 and water use efficiency of 21.10 and 25.42 t ha-mm-1 resulting in increment over conventional method of irrigation. However, the above treatment was followed by soil moisture sensor based drip irrigation in tomato. Tensiometer based drip irrigation helps to save the water up to 54.91 and 60.55 % compared to conventional method of irrigation during kharif 2019 and 2020

Effective synthesis of hexacoordinate silicates of 2,3-dihydroxynaphthalene under microwave condition and X-ray crystal structure of bis(tri-<i style="mso-bidi-font-style: normal">n</i>-butylammonium)tris(2 ,3-dihydroxynaphthaloto)silicate

2193-2198<span style="font-size:14.0pt;line-height: 115%;font-family:" times="" new="" roman";mso-fareast-font-family:"times="" roman";="" color:black;mso-ansi-language:en-in;mso-fareast-language:en-in;mso-bidi-language:="" hi"="" lang="EN-IN">The synthesis of tris(2,3- dihydroxynaphthaloto)silicate with different ammonium counter cations has been achieved both by conventional method and under microwave conditions using tetraethoxysilane. The compounds have been characterized using elemental analysis, IR, NM R (1H,13C and 29Si), and MALDI-TOF-MS techniques. Single crystal X –ray structure of [(n-C4 H9)3 NH)2][Si (C10H6O2)3] reveal<span style="font-size:14.0pt;line-height:115%; font-family:" times="" new="" roman";mso-fareast-font-family:"times="" roman";="" color:black;mso-ansi-language:en-in;mso-fareast-language:en-in;mso-bidi-language:="" hi"="" lang="EN-IN">s a distorted octahedral geometry &nbsp;around silicon and only discrete hydrogen bonding interaction between the ion pairs.</span

Proximate composition and Fatty acid analysis of Puffer fish, Lagocephalus inermis (Temminck and Schlegel, 1850) and Lagocephalus lunaris (Bloch and Schneider, 1801) from Parangipettai, Southeast coast of India

ABSTRACT The nutritional effects of marine food have increased far and wide due to the beneficial effects of consuming marine food, fats and oils. In general, the proximate composition is well known as a proportion composition of basic elements such as protein, lipids, carbohydrate, minerals and water. The puffer fish Lagocephalus lunaris and Lagocephalus inermis were collected at Mudasal odai fish landing centre and the skin and visceral organs like gonads and intestines were removed the edible portion only took for the analysis. Species of the fish sample was oven-dried in an electric oven at between 70 -80 °C until the samples had constant weight. The protein, carbohydrate, fat, ash and moisture content of green -rough-back puffer fish and smooth-backed blow fish were investigated. L. lunaris and L. inermis were has 9.22 %, 8.92 %, 1.96 %, 1.87 %, 11.25 %, 11.98 %, 80.32 %, 86.05 %, 0.96 %, 1.27 % respectively. Totally seven saturated fatty acids; ten Mono unsaturated fatty acids and two poly unsaturated fatty acids were found as the major components on the investigated puffer fish. Polyunsaturated fatty acid like n-3 has 31.17 %, 31.19 and n-6 7.26 %, 7.29 % of PUSFA found as the dominant composition on puffer fish. This study revealed that these species are having high saturated fatty acid and protein content and able to compete with more commercially utilize species in terms of nutritional value, and they can definitely also compete when it comes to taste. It can act as a good source of nutritional and economic value when it is carefully handled and properly cooked

Hydroxyl radical generation by cactus-like copper oxide nanoporous carbon catalysts for microcystin-LR environmental remediation

Copper oxide supported on nanoporous activated carbon (CuO-NPAC) is reported for the aqueous phase catalytic degradation of cyanotoxin microcystin-LR (MC-LR). The loading and spatial distribution of CuO throughout the NPAC matrix strongly influence the catalytic efficiency. CuO-NPAC synthesis was optimized with respect to the copper loading and thermal processing, and the physicochemical properties of the resulting materials were characterized by XRD, BET, TEM, SEM, EPR, TGA, XPS and FT-IR spectroscopy. EPR spin trapping and fluorescence spectroscopy showed in situ. OH formation via H2O2 over CuO-NPAC as the catalytically relevant oxidant. The impact of reaction conditions, notably CuO-NPAC loading, H2O2 concentration and solution pH, is discussed in relation to the reaction kinetics for MC-LR remediation