Publications

Synthesis and characterisation of methine dyes derived from condensation of 4‐nitrophenylacetonitrile with aromatic aldehydes

A range of methine dyes has been synthesised by condensation of electronegative active methylene compound, 4‐nitrophenylacetonitrile with substituted benzaldehydes. The electronic absorption spectroscopic properties of the dyes were investigated. It was found that in general, substituents on the aromatic aldehyde moiety had a significant effect on the visible absorption maxima of the dyes.

Cubic mesoporous carbon nitride polymers with large cage-type pores for visible light photocatalysis

Cubic mesoporous graphitic carbon nitride polymers with large cage-type pores were synthesized and exhibited superior photocatalytic activity towards hydrogen evolution.

Nanophotocatalysts for hydrogen production applications

On the structural and magnetic properties of La-substituted NiCuZn ferrites prepared using egg-white

Signal Transducer and Activator of Transcription 6 Changes and Protein Frustration by Single Amino Acid Substitutions: Implications for Cancer Progression

Signal transducer and activator of transcription 6 (STAT6) is a multifunctional protein that plays critical functions in cell proliferation, apoptosis, differentiation, and angiogenesis. Mutations in STAT6 may contribute to the development of certain complex diseases such as cancer. This study examined single amino acid substitutions in STAT6 to pinpoint deleterious variants and their related structural and functional impairments. Data on STAT6 mutations were obtained from the Ensembl database and analyzed to evaluate the selected mutations for their pathogenicity and destabilizing or harmful effects. Specifically, we analyzed aggregation propensity, nonpacking density, and accessible surface area on the chosen mutations. The results suggest that seven out of eight mutations are less soluble, which might lead to aggregation, disrupt ordered helices, and alter strand propensity. Four mutations lay in the conserved regions of the protein, as revealed by the Consurf analysis. We found that three mutations, E318G, L365F, and R562H, change hydrophobic contacts and lead to frustration of STAT6, which can alter its stability, contributing to disease progression in cancer. In conclusion, these findings inform how single amino acid changes can destabilize STAT6. This has implications for cancer progression which warrants further experimental research.

Green aspects of photocatalysts during corona pandemic: a promising role for the deactivation of COVID-19 virus

The selection of a facile, eco-friendly, and effective methodology is the need of the hour for efficient curing of the COVID-19 virus in air, water, and many food products. Recently, semiconductor-based photocatalytic methodologies have provided promising, green, and sustainable approaches to battle against viral activation <i>via</i> the oxidative capabilities of various photocatalysts with excellent performance under moderate conditions and negligible by-products generation as well. Considering this, recent advances in photocatalysis for combating the spread of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) are inclusively highlighted. Starting from the origin to the introduction of the coronavirus, the significant potential of photocatalysis against viral prevention and -disinfection is discussed thoroughly. Various photocatalytic material-based systems including metal-oxides, metal-free and advanced 2D materials (MXenes, MOFs and COFs) are systematically examined to understand the mechanistic insights of virus-disinfection in the human body to fight against COVID-19 disease. Also, a roadmap toward sustainable solutions for ongoing COVID-19 contagion is also presented. Finally, the challenges in this field and future perspectives are comprehensively discussed involving the bottlenecks of current photocatalytic systems along with potential recommendations to deal with upcoming pandemic situations in the future.

Multistep Synthesis of Fluorine‐Substituted Pyrazolopyrimidine Derivatives With Higher Antibacterial Efficacy Based on <i>In Vitro</i> Molecular Docking and Density Functional Theory

Some new fluorine‐substituted pyrazolopyrimidine derivatives ( 1.3 – 1.5 ) have been synthesized by the multistep reactions, starting from reaction of 4‐fluorophenyl malanonitrile ( 1 ) with guanidine, followed by ring closure reaction with hydrazine to give 2,4‐diamino‐6‐aryl‐pyrimidine‐5‐carbonitrile ( 1.2 ). Structure of the compounds was conformed by the spectral and elemental analyses. The antibacterial activity of these compounds was tested in vitro by the disk diffusion assay against two Gram‐positive and two Gram‐negative bacteria, and then the minimum inhibitory concentration was determined with reference to the standard drug chloramphenicol. The results showed that compound 1.5 is better at inhibiting growth as compared with chloramphenicol of both types of bacteria (gram‐positive and gram‐negative). Molecular orbital calculations were carried out by using the density functional theory. The B3LYP/6‐311 + G** level of theory was employed to explore LUMO–HOMO gap energy and charge distribution of compounds 1.1 to 1.5 . Docking studies were performed on bacterial glucosamine‐6‐phosphate synthetase enzyme. Density functional theory calculations and docking studies support the in vitro findings.

Recent progress in organic hole transport materials for energy applications

CCDC 1545571: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

4-[(9-Ethyl-9H-carbazol-3-yl)methylideneamino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one

The imino-carbon double bond in the title Schiff base, C(26)H(24)N(4)O, has an E configuration. The 13-membered carbazolyl fused-ring (r.m.s. deviation = 0.056 Å) is nearly coplanar with five-membered pyrazole ring (r.m.s. deviation = 0.036 Å) [dihedral angle between the two systems = 10.4 (1)°]; the phenyl substituent is twisted by 51.1 (1)° with respect to the five-membered ring.

CCDC 976281: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

(2<i>Z</i>)-2-(4-Methylphenyl)-3-(2-naphthyl)prop-2-enenitrile

In the title compound, C(20)H(15)N, the dihedral angle between the naphthalene and benzene rings is 60.30 (16)°. The crystal packing features very weak inter-molecular C-H⋯π inter-actions.

Photochromic properties of a vacuum-deposited film of (E)-dicyclopropylmethylene-(2,5-dimethyl-3-fyrylethyldiene)succinic anhydride

Novel synthesis of Au nanoparticles using fluorescent carbon nitride dots as photocatalyst

The present paper reports on a novel synthesis for Au nanoparticles (AuNPs) with the use of fluorescent carbon nitride dots (CNDs) as a photocatalyst. It suggests that the resultant CND-protected AuNPs (CNDs/AuNPs) exhibit good catalytic activity toward 4-nitrophenol reduction and that the CNDs enhance the catalytic activity via a synergistic effect.

CCDC 1525252: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

CCDC 858421: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Synthesis, Crystal Structure and Spectroscopic Properties of 1,2-Benzothiazine Derivatives: An Experimental and DFT Study

1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide(1) and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxide(2) were synthesized, and characterized by spectroscopic techniques; 1H-NMR and infrared(IR) spectroscopy. Crystals of 1 and 2 were grown by slow evaporation of methanol and ethyl acetate, respectively and their crystal structures were investigated by single-crystal X-ray diffraction analysis. Geometric properties were calculated by the B3 LYP method of density functional theory(DFT) at the 6-31G+(d) basis set to compare with the experimental data. Simulated properties were found in strong agreement with the experimental ones. Intermolecular forces have also been modeled in order to investigate the strength of packing and strong hydrogen bonding was observed in both compounds 1 and 2. Electronic properties such as Ionization Potential(IP), Electron Affinities(EA) and coefficients of the highest occupied molecular orbital(HOMO) and the lowest unoccupied molecular orbital(LUMO) of com- pounds 1 and 2 were simulated for the first time.

Critical Review of Healthcare Policy Reforms and Their Impact on Health Outcomes across Socioeconomic Groups

Universal healthcare policy changes are vital in the fight against differentiated healthcare debts along the line of provision. Stakeholder activities seek to enhance reception, costs, and quality of treatment; nevertheless, effectiveness differs based on other factors, for example, execution modalities, funding, and targeted populace. It discusses and analyzes healthcare policy reforms across countries and compares the results of their impact on health status and the equity in utilization and benefits received by people of different socioeconomic statuses. It also looks at how the use of technology and public-private partnerships enhances equity in health care delivery.