Investigations on spectroscopic characterizations, molecular docking, NBO, drug-Likeness, and ADME properties of 4H-1,2,4-triazol-4-amine by combined computational approach

In this study, the spectroscopic characterization, frontier molecular orbital analysis, and natural bond orbital analysis (NBO) analysis were executed to determine the movement of electrons within the molecule and the stability, and charge delocalization of the 4H-1,2,4-triazol-4-amine (4-AHT) through density functional theory (DFT) approach and B3LYP/6-311++G(d,p) level of theory. Surface plots of the hybrids’ Molecular Electrostatic Potential (MEP) revealed probable electrophilic and nucleophilic attacking sites. The discussed ligand were observed to be characterized by various spectral studies (FT-IR, UV-Vis). The calculated IR was found to be correlated with experimental values. The UV-Vis data of the molecule was used to analyze the visible absorption maximum (λmax) using the time-dependent DFT method. Since the principle of drug-likeness is usually used in combinatorial chemistry to minimize depletion in pharmacological investigations and growth, drug-likeness and ADME properties were calculated in this research to establish 4-AHT molecule bioavailability. Furthermore, molecular docking studies were carried out. Molecular docking analysis was performed for the title ligand inside the active site of the Epidermal Growth Factor Receptor (EGFR). The title compound’s anti-tumor activity against the cancer cell, in which EGFR is strongly expressed, prompted us to conduct molecular docking into the ATP binding site of EGFR to predict whether this molecule has an analogous binding mode to the EGFR inhibitors (PDB: ID: 1M17).

DEVELOPMENT OF FORCED DEGRADATION STUDIES OF FAVIPIRAVIR BY RP-HPLC

Forced degradation studies and stability indicating method were developed for the estimation of Favipiravir by reverse phase High performance liquid chromatography in active Pharmaceutical ingredient and its tablet dosage form. The method was achieved by using C18 column (250 X 4.6mm X 4µm) with mobile phase mixture ortho phosphoric acid and acetonitrile in the ratio 60:40. The mobile phase was allowed to pump with the flow rate 1ml/min by maintaining detection wavelength at 324nm using ultra-violet detector. Favipiravir drug was subjected to various stress conditions according to International Conference of Harmonization Q1A(R2) guidelines to establish stability indicating method. Favipiravir drug was found to be sensitive at peroxide degradation. The impurity peak was characterized by mass spectral studies. The method was validated for analytical standards such as linearity, accuracy, Precision, sensitivity and robustness. A rapid and sensitive method was developed for the estimation of favipiravir which indicates its stability indicating behavior.

Synthesis and Spectral Studies of Some Homo Dinuclear Lanthanide(III) Complexes of a Mesogenic Schiff Base

A mesogenic Schiff base, N,N’-di(4-decyloxysalicylidene)-1’,8’-diamino-3’,6’-dioxaoctane (H2L) and a series of homo dinuclear lanthanide(III) complexes of the type [Ln2(LH2)3(NO3)4](NO3)2, (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy, and Ho) were synthesized and characterized by elemental analysis, mass spectrometry, FTIR, and NMR spectral techniques. The IR and NMR spectral evidences imply bonding of a neutral bidentate H2L species through two phenolate oxygen atoms in its zwitterionic form to LnIII, rendering the overall geometry of the complexes as a seven-coordinate polyhedron – possibly distorted mono-capped octahedron. Differential scanning calorimetry (DSC) and polarizing optical icroscopic (POM) studies reveal mesogenic properties (smectic-X, smectic-A and nematic mesophases) in the ligand over a wide range of temperature but none mesomorphism in the LnIII complexes synthesized under this study. Luminescence studies exhibit emissions of H2L and TbIII complex.

Molecular Structure, Vibrational Spectral Studies, NLO Properties and frontier molecular investigations of 2-Chloro-6-Fluoro Benzaldehyde by DFT

Benzaldehyde and its derivatives are the simplest in aromatic aldehydes and have wide range of use in different industries. Due to this reason, there exist a vast field of study of substituted benzaldehydes. Quantum mechanical calculations of geometries, energies, vibrational wave numbers and thermodynamic constants have been performed with Gaussian 09 program package using the beece-3-Lee-Yang-Parr- (B3LYP) functional supplemented with the standard 6-31G (DP). The optimized geometrical parameters obtained by computational methods. The thermodynamic properties as heat capacity, entropy and enthalpy of the titled compounds are derived also dipole moment, Polarizability and hyperpolarizability are calculated along with brief study of HOMO-LUMO is done.

IN SILICO MODELLING, SYNTHESIS, AND ANTI-DIABETIC EVALUATION OF BENZOTHIAZOLE SUBSTITUTED OXADIAZOLE DERIVATIVES

Objective: The study contemplates in silico modeling, synthesis and in-vitro anti-diabetic evaluation of benzothiazole substituted oxadiazole derivatives. [{5-[(1, 3-benzothiazol-2-ylsulfanyl) methyl]-1, 3, 4-oxadiazol-2-yl} sulfanyl) methyl] derivatives were synthesized by a conventional method. Methods: All the newly synthesized derivatives were characterized by determining their melting point, retention factor from thin-layer chromatography, and spectral methods (Infrared, 1H NMR spectroscopy, 13C NMR spectroscopy, Mass spectroscopy) and evaluated for their anti-diabetic activity. Results: [{5-[(1, 3-benzothiazol-2-ylsulfanyl) methyl]-1, 3, 4-oxadiazol-2-yl} sulfanyl) methyl] derivatives have been made and characterized using physical and spectral methods. The in-vitro anti-diabetic screening study revealed that BZT1 and BZT4 exhibited high inhibition against glucose uptake assay and alpha-amylase enzyme. But only the derivative BZT4 showed inhibition against alpha-glucosidase enzyme. Conclusion: Various benzothiazole substituted oxadiazole derivatives were synthesized, characterized by spectral studies. The anti-diabetic studies revealed that the synthesized derivatives have significant anti-diabetic properties and further structure-activity relationship studies may develop more potent and less toxic molecules.

Alkaline leaching of titanium from ilmenite of Irshansk deposit

X-ray spectral studies of the chemical composition of Irshansk ilmenite concentrates showed that it is leukoxenized mineral with a high (up to 79%) content of titanium oxide and inclusions of pseudorutile. The process of alkaline leaching of Ti4+ from ilmenite is investigated in the work. The study of the temperature effect on the reaction of ilmenite with potassium hydroxide at atmospheric pressure revealed that a temperature of 453 K is sufficient to obtain potassium titanate. A further increase in temperature does not provide a significant increase in the yield of water-soluble titanium. It is found that the optimal and sufficient ratio between ilmenite and potassium hydroxide is 1:2. An increase in the amount of potassium hydroxide in the reaction mixture is unsuitable, since it reduces the yield of soluble titanium and the final product will have a high alkalinity due to the presence of alkali which did not react. The main process of leaching with the formation of solid melt is completed in the first 30 minutes of the process. Infrared spectroscopy and X-ray diffraction showed that potassium titanate (K2TiO3) is formed under the studied conditions of alkaline leaching of ilmenite.

Isolation and Evaluation of Anti-inflammatory activity of Epigallocatechin from Senegalia rugata along with PUFAs

Senegalia rugata (Lam.) Britton & Rose, Synonym: Acacia concinna (Wild.) DC., Family: Fabaceae is one of the ayurvedic medicinal plant and commonly known as shikakai. The pods of S. rugata are normally used for cleansing of hair naturally due to the presence of higher content of saponins. In this study, we have isolated six compounds consisting of epigallocatechin (monomeric proanthocyanidin) from ethanol extract of S. rugata and a mixture of methyl esters of five polyunsaturated fatty acids (PUFA): methyl oleate, glyceryl trilinoleate, methyl linoleate methyl eicosenoate and methyl vernolate from petroleum ether extract of S rugata. The structures of the six compounds were elucidated using 1HNMR, 13CNMR and IR spectral studies. Epigallocatechin has shown significant in vitro anti-inflammatory property in a dose-dependent manner using the HRBC membrane stabilization method.