Baba Mastnath University

In this research paper, we have discussed the theoretical study of the optoelectronic, photovoltaic, charge transport and global chemical reactivity parameters of pentaceno[1,2‐b:3,4‐b′:8,9‐b″:10,11-b″′] tetrathiophene isomer and its derivatives in gaseous and solvent phases. The results of this theoretical study suggest that the optoelectronic, photovoltaic, charge transport and global chemical reactivity parameters are affected when the central ring of benzene is replaced with different five- and six-membered heterocyclic rings, as well as changing the position of sulphur atom (sulphur facing inward and sulphur outward) in pentaceno[1,2‐b:3,4‐b′:8,9‐b″:10,11-b″′] tetrathiophene isomers. The optoelectronic aspects reveal that the energy gaps and maximum absorption value of all the examined compounds range from 2.29 to 3.696 eV (gaseous)/2.251 to 3.696 eV (chloroform solvent phase) and 348 to 641 nm (gaseous)/355 to 669 nm (chloroform solvent phase). The 3a and 3b molecules are efficiently transferring their electron from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO), resulting in narrow band gaps. Among all designed molecules, 3a and 3b molecules are desirable for organic semiconductors due to their high maximum absorption value and small energy gap. The 3a and 3b molecules are also shown to be less and more stable, due to their highly soft nature, tiny HOMO-LUMO gap and chemical hardness. 3a and 3b molecules exhibit the lowest hole reorganization energies (89 and 91 meV, respectively) in the gaseous phase and hence serve as hole-carrying materials for organic light-emitting diode (OLED) applications. 1a has the lowest electron reorganization energy (111 meV in gaseous and 115 meV in chloroform solvent phase, respectively) and hence is considered an electron-carrying material for organic light-emitting diode (OLED) applications. Except for 5a, 6a and 6b molecules, the majority of the compounds examined in this study have a difference between hole and electron reorganization energy of less than 50 meV, indicating ambipolar capabilities. This work demonstrates that substituting different five- and six-membered heterocyclic rings, as well as changing the position of atoms, can be relevant materials for ambipolar, hole and electron transport organic semiconductors that are useful for further investigation and designing high-performance optoelectronic and charge transport materials. All calculations were done using the Gaussian 09W software, while molecular analysis and visualization were accomplished in GaussView 5. Geometry optimizations were performed within the molecular mechanics method, semi-empirical methodology with PM6 functional and DFT method with the B3LYP functional and the 6-311G(d, p) basis level in both gas and solvent phase (chloroform). In the case of solvent phase (chloroform) calculations, Conductor Polarizable Continuum Model (CPCM) solvation modal was used. With the help of DFT-optimized structure, all the results of optoelectronic, photovoltaic, charge transport and global chemical reactivity parameters were examined by utilizing the time-dependent density functional theory (TD-DFT) with the B3LYP functional and the 6-311G(d, p) basis set in both gas and solvent phase (chloroform). Gauss Sum was used to create the TDOS peak plot.

In eco-friendly approach for synthesizing nanomaterials has emerged as a result of phytochemical's ability to transform metal ions into nanoparticles. The biosynthesis of nanoparticles with possible therapeutic uses is a key component of contemporary nanotechnology. Fruit extract from Sapindus mukorossi was used to prepare zinc oxide nanoparticles (SM@ZnO), and their antioxidant, antibacterial, and anticancer properties were examined. Several analytical and spectral methods were used to characterize the synthesized NPs. SM@ZnO NPs antibacterial activity was determined using the disc diffusion method. Through free radical scavenging, the 1,1-diphenyl-2-picryl hydrazyl test was used to assess the antioxidant capacity of the SM@ZnO NPs and plant extract. Theses NPs have displayed significant antibacterial activity against Escherichia coli, Staphylococcus aureus, and Bacillus subtilis, with respective inhibition zones of 29.89 +/- 0.47, 24.42 +/- 0.23, and 29.20 +/- 0.18 mm. Moreover, sapindoside Sap A and B were molecularly docked against receptor proteins 2OPZ (melanoma cancer) and 3QUM (prostate cancer). The findings indicated a greater binding affinity with the 2OPZ receptor, implying more robust interactions. These findings suggest that bioactive chemicals generated using this green technique may be viable candidates for antibacterial and anticancer medication development, providing an environmentally friendly option for pharmacological uses.

Linseed (Linum usitatissimum L.) is highly sensitive to drought stress, which results in substantial yield loss. In linseed drought tolerant accessions have been reported, however, there is limited information on the candidate genes and their allelic variation. In this study, a diverse panel of 12 accessions (seven tolerant and five susceptible accessions) was studied for genetic variation of ten potential candidate genes (LEA5, AP2/ERF, WRKY3, MYB1, CKS1, MIZ1, LushsfB1a, Dehydrin1, SAUR, and PLD_Delta). Six of the ten genes, including LuSAUR, LuMIZ1, LuCKS1, LuPLD-Delta, LuWRKY3, and LuMYB1, showed allelic variation in the studied accessions. The allelic variations included SNPs (synonymous and non-synonymous) and InDels in the genic regions. These variations defined two distinct blocks: Haplotype 1 (Hap1) and Haplotype 2 (Hap2). Hap2 was associated with superior root system architecture (RSA) plasticity, physiological homeostasis, and more robust transcriptional induction of LuMIZ1 (4.43-fold) and LuPLD (3.40-fold) under drought stress. Conversely, susceptible Hap1 accessions harboured allelic variants with attenuated gene expression under drought. Homology protein modelling of variants suggested that Hap2 has relatively stable conformational properties compared to Hap1. This study unravels the novel allelic variants of key candidate genes for drought tolerance in linseed and constitutes crucial genomic resources in linseed breeding for water deficit areas.

Chalcones are privileged alpha, (3-unsaturated ketone scaffolds possessing a wide range of pharmacological activities. In the present study, eighteen halo-substituted chalcone derivatives synthesized using green and solvent-minimized methodologies were systematically screened for enzymatic inhibitory potential and theoretical binding affinity despite their earlier classification as low-yield derivatives. All compounds were subjected to in-vitro enzymatic screening against alpha-amylase and trypsin enzymes while further assessing their binding behavior through molecular docking. Enzymatic assays resulted in uniform inhibitory activity across the compound library: inhibition of alpha-amylase in a range of 27.6-36.8% and trypsin in a range of 23.4-31.9%. Of note, the C9, C20, and C29 compounds exhibited the highest enzymatic inhibition activities and also the best docking affinities towards both enzymes. Molecular docking confirmed the binding energies were quite favorable between-5.6 to-6.7 kcal/mol with alpha-amylase and-5.0 to-6.0 kcal/mol with trypsin. Binding was driven by hydrophobic interaction, it-it stacking, and halogen-mediated interactions within enzyme active sites. These findings prove that a low synthetic yield does not compromise biological relevance and therefore delineates the need for inclusive biological screening in medicinal chemistry. The present study establishes halo-substituted chalcones as promising scaffolds for further structure-activity optimization under sustainable conditions of synthesis.

Emerging pollutants (EPs), including pharmaceuticals, pesticides, personal care products, microplastics, nanoparticles, and heavy metals, pose significant environmental threats and are increasingly affecting aquatic organisms. This review consolidates recent findings on how EPs enter aquatic systems through industrial discharges, agricultural runoff, wastewater, and landfill leachate, where they persist, bioaccumulate, and exert chronic toxic effects. Evidence indicated that EPs may induce oxidative stress, endocrine disruption, genotoxicity, and immunotoxicity as primary mechanisms of toxicity. In fish, exposure to microplastics, nanoparticles, and pesticides may disrupt antioxidant enzyme activities, impair reproduction, and alter behavior and metabolism. Amphibians may exhibit delayed metamorphosis, endocrine and thyroid dysfunction, and neurotoxicity following exposure to pesticides and bisphenols. At the same time, molluscs exhibit impaired filtration capacity, oxidative DNA damage, and reduced gamete viability upon contact with pharmaceuticals and microplastics. These mechanistic disruptions may collectively lead to reduced growth, reproductive failure, and biodiversity loss, ultimately destabilizing aquatic food webs and ecosystem functionality. The review highlights critical research gaps, particularly concerning mixture toxicity, environmentally relevant concentrations, and chronic low-dose exposure effects. Addressing these gaps through pollutant-specific regulation, advanced wastewater treatment, and sustainable practices is essential to mitigate EPs' impacts. By integrating mechanistic evidence across taxa, this study underscores the urgent need for interdisciplinary approaches to safeguard aquatic biodiversity, ecosystem balance, and public health.