Himachal Pradesh University

In this work, theoretical calculations of o‐phenylphenol‐based non‐oxovanadium(IV) and organotin(IV) complexes, previously prepared and reported by our group, have been carried out by density functional theory (DFT). Density functional theory quantum chemical computations were used to explore the structural and spectroscopic characteristics of the complexes in this study. The inhibitory nature of complexes were revealed via molecular docking research, which were performed against selected breast cancer cell proteins, 5NWH and 3HB5. The optimization and stability of complexes 1–6 , were conducted using optimized DFT/B3LYP/6–311++G (d, p) level. Simulated computations of the molecular electrostatic potential surface were also performed to analyze the reactive behavior of the non‐oxovanadium(IV) and organotin(IV) complexes. The stability and molecular reactivity of the molecules were computed using the HOMO‐LUMO energies, energy gap, chemical potential (μ), electronegativity (χ), hardness (η), and softness (S) values. In silico analysis through molecular docking, ADMET properties and toxicity evaluation was used to assess its anticancer activity, drug‐likeness property and toxicity. The binding constant value, evaluated from molecular docking, was found to be very promising, − 10.1 kcal mol ⁻¹ observed for vanadium complex 5 and the complexes were found to exhibit inhibition constant as low as 0.0378 μMol. Root‐mean‐square deviation (RMSD) has been carried out to validate molecular docking studies, which have been found to be below 2.0 Å for the complexes, indicating successful docking of the ligand‐protein complex by the program. The complexes, evaluated for their toxicity behavior in terms of Lethal Dose, based on Globally Harmonized System (GHS), have been found to be chemical safe falling under the category III and V and hence can find use as future metallo‐based drugs.

This study proposes a closed-form solution to estimate the seismic factor of safety of helical soil–nail walls subjected to uniform surcharge. Unlike the existing solutions, the proposed method considers an underlying layer of foundation soil. The backfill and the foundation soil are modelled as a viscoelastic material which enables to incorporate effect of material damping. The study investigates how the amplification of seismic waves in both the foundation and backfill soil influences the stability of the wall. The study also explores the impact of impedance ratio on wall stability as seismic waves propagate through the interface between the foundation soil and backfill. The impact of surcharge magnitude, foundation soil properties, base excitation frequency, and the diameter and spacing of helix in soil nail on the seismic factor of safety are also discussed. It is observed that the helical soil nails provide an enhanced stability to the vertical cuts compared to the conventional soil nails.

Polyhydroxyalkanoates (PHAs) constitute a principal group of biodegradable polymers that are produced by certain microbes under limited supply of nutrients. PHA is a linear polyester that comprises of 3-hydroxy fatty acid monomers. Triacylglycerol acylhydrolases are known to catalyze the hydrolysis of ester linkages and in turn they are beneficial in the degradation of PHA. In present study, lipase-catalyzed degradation of PHA synthesized by Priestia megatarium POD1 was monitored. A gene from thermotolerant Bacillus subtilis TTP-06 that was capable of expressing lipase enzyme was amplified by PCR, cloned into a pTZ57R/T-vector, transferred to an expression vector pET-23a (+) and expressed in Escherichia coli BL21 (DE3) cells. The recombinant enzyme purified to 19.37-fold had a molecular weight of 30 kDa (SDS-PAGE analysis). Scanning Electron Microscopy (SEM) revealed changes in the surface morphology of native and treated PHA films. Further, changes in molecular vibrations were confirmed by Fourier Transform Infrared Spectroscopy.

Deep eutectic solvents (DES) are becoming popular in energy storage applications, especially as electrolytes because of their favorable properties like low toxicity, great biodegradability, high thermal stability, and availability. To design, optimize, and develop new lithium-ion battery electrolytes, it is important to understand the physicochemical properties and molecular interactions of these green solvents. In this respect, the density (ρ) and sound speed (u) at four distinct temperatures were measured and at different concentrations of lithium perchlorate (LiClO4) solutions of the ethaline DESs along with dextrose and L-tyrosine as additives. In the whole concentration range, using density and speed of sound, physical parameters like apparent and partial molar volumes (\({V}_{\varnothing }\) and \({V}_{\varnothing }^{0}\)), apparent and partial molar isentropic compressions (\({K}_{\varnothing ,S}\) and \({K}_{\varnothing ,S}^{0}\)), and limiting molar expansibilities \(\left({\phi }_{E}^{0}\right)\) were calculated and results indicate that solvent-solvent interactions are dominant over solute-solute interactions with the rise in temperature and potentially enhancing ion solvation. Also, Hepler’s constant and other metrics demonstrate the structure breaker behavior of the studied systems. Cyclic voltammetry (CV) studies were also conducted to predict the electrochemical working stability of the studied systems. FTIR studies were also done to further analyze the interactions.

Benzophenone and its derivatives are widely used as UV filters and UV‐ink photoinitiators. The photoinitiating properties of benzophenones depend on their degree of conjugation and delocalization within the molecule. By understanding how conjugation, delocalization, and different substituents affect these properties, benzophenone derivatives can be customized for specific applications. Using quantum mechanical calculations based on B3LYP/6‐311++G(d, p) density functional theory (DFT), chemical reactivity, stability, and photoinitiating capabilities of 4‐(4‐methylphenylthio)benzophenone are analyzed. This includes studying its physical and chemical properties in the gas phase, as well as its excited state electronic transitions, vibrational characteristics, and spectroscopic properties both in gas phase and in various solvents. The DFT‐computed infrared spectra match experimental results. The UV/Visible spectra shows absorption towards longer wavelengths due to extended delocalization of π‐electrons. In different solvents with varying polarity, the absorption spectra exhibit high‐intensity peaks, shift in excitation energy and wavelengths based on the polarity of the solvent. This knowledge allows for the development of novel initiators with customized light absorption, excited state lifetimes, and reaction selectivities, which can enhance processes like UV‐curing, photopolymerization, and other light‐driven reactions.

Introduction The oral health-care market has been one of the leaders in research on the chemistry and biology of the mouth, fostering the development of various oral care products that have significantly enhanced the lives of millions of people around the globe. Considering the many choices of over-the-counter (OTC) products available in the marketplace, it is increasingly difficult to select the proper products. Therefore, it is crucial to comprehend the many characteristics of these OTC dental medications. Aim The aim of this study was to assess the perception and preference of dentists toward OTC or nonprescription dental products using a questionnaire. Materials and Methods A questionnaire-based cross-sectional survey was conducted to assess the perception among dental surgeons regarding OTC dental products. One hundred and two filled questionnaires were received from various dentists through Google Forms. Data were analyzed using descriptive statistics. Results A total of 102 filled questionnaires were received and analyzed using descriptive statistics. 27.5% of dental surgeons recommended toothbrushes and mouthwash for daily oral hygiene maintenance. 85% recommended mouthwash based on clinical experience with 53% preferring it to maintain gingival health. 89.2% thought that companies misinform people about their products, which sometimes leads to problems such as dental abrasion, gum recession, and hypersensitivity, and 94.1% believed that more stringent regulation should be made to control unscientific publicity of these products. Conclusion Most of the dental surgeons recommended the use of OTC dental products based on clinical experience and the specific indication for underlying disease. The preferred products included toothpaste, toothbrushes, mouthwash, interdental cleaning aids, and herbal products. The majority of dentists thought that the indiscriminate use of OTC dental products could lead to dental abrasion and gum problems, so strict regulation on the sale of such products should be done.

Jatropha curcas L. has a longstanding history of utilization in traditional medical practices worldwide for many generations. The present investigation looked into the antibacterial and antioxidant effects as well as conducted phytochemical analyses of extracts derived from the roots and stems of Jatropha curcas L., using methanol and acetone as solvents. The antibacterial efficacy against both Gram-positive bacteria, namely Staphylococcus aureus and Listeria monocytogenes, as well as Gram-negative bacteria, specifically Escherichia coli and Pseudomonas aeruginosa, was assessed using the agar well diffusion technique. The evaluation of antioxidant capability was conducted through the utilization of the (2,2-diphenyl-1-picrylhydrazyl) DPPH-free radical scavenging test and the reducing power assay. To identify phytochemical constituents, preliminary phytochemical screening and GC–MS analysis were employed in the study. In antibacterial testing, stem extracts inhibited Staphylococcus aureus more effectively. In both extracts examined, root extracts inhibited Listeria monocytogenes with greater efficacy (34.27 mm in acetone and 24.68 mm in methanol). In the DPPH scavenging assay, the acetone root extract outperformed the methanol root extract, exhibiting an IC50 value of 360.52 µg/ml. Additionally, in the reducing power analysis, it showed an EC50 value of 998.4 µg/ml. The alkaloids, flavonoids, terpenoids, carbohydrates, and proteins presence was identified during preliminary phytochemical screening. The GC–MS study of methanol stem extract identified eleven different bioactive compounds and thirty-nine in acetone root extract. Most of the aforementioned phytocomponents have been reported to have medical qualities; therefore, this study indicates that Jatropha curcas L. might possess a role in the manufacture of therapeutic medications as antibacterial and antioxidants adhering to further investigations.

MBenes, the emergent novel two-dimensional family of transition metal borides have recently attracted remarkable attention. Transport studies of such two-dimensional structures are very rare and are of sparking interest. In this paper Using Boltzmann transport theory with ab-initio inputs from density functional theory, we examined the transport in TiB2 MBene system, which is highly dependent on number of layers. We have shown that the addition of an extra layer (as in bilayer BL) destroys the formation of type-I Dirac state by introducing the positional change and tilt to the Dirac cones, thereby imparting the type-II Weyl metallic character in contrast to Dirac-semimetallic character in monolayer ML. Such non-trivial electronic ordering significantly impacts the transport behavior. We further show that the anisotropic room temperature lattice thermal conductivity κ L for ML (BL) is observed to be 0.41 (0.52) and 2.00 (2.04) W m⁻¹ K⁻¹ for x and y directions, respectively, while the high temperature κ L (ML 0.13 W m⁻¹ K⁻¹ and BL 0.21 W m⁻¹ K⁻¹ at 900 K in x direction) achieves ultralow values. Our analysis reveals that such values are attributed to enhanced anharmonic phonon scattering, enhanced weighted phase space and co-existence of electronic and phononic Dirac states. We have further calculated the electronic transport coefficients for TiB2 MBene, where the layer dependent competing behavior is observed at lower temperatures. Our results further unravels the layer dependent thermoelectric performance, where ML is shown to have promising room-temperature thermoelectric figure of merit (ZT) as 1.71 compared to 0.38 for BL.

The presence of uranium in groundwater has become a growing concern due to its potential health implications. This abstract focuses on the assessment of uranium concentrations in groundwater samples collected from the Kangra district. The study employed rigorous sampling and analysis techniques to evaluate the extent of uranium contamination and its distribution in the groundwater resources of the region. A comprehensive survey was conducted across various locations within the Kangra district, involving the collection of groundwater samples from different depths and geological formations. The collected samples were subjected to meticulous laboratory analysis, employing advanced spectroscopic method of LED fluorimeter to quantify uranium concentrations. The findings reveal varying levels of uranium in the groundwater samples, with concentrations ranging from minimal to elevated levels. The distribution of uranium was observed to be influenced by geological factors, hydrological characteristics, and anthropogenic activities. This research contributes to the understanding of little uranium contamination in the Kangra district's groundwater, serving as a valuable resource for policymakers, researchers, and stakeholders striving to ensure the safety and sustainability of the region's water resources.

The sol–gel route was used to synthesize a series of compounds of the system Bi0.8Ba0.10Pr0.10Fe1–xCrxO3 within the 0 ≤ x ≤ 0.15 compositional range. To explore the impact of Cr3+ ion substitution on the structural, dielectric, optical, and magnetic properties, we introduced varying concentrations of Cr3+ while maintaining a fixed 10% atomic concentration of each Ba2+ and Pr2+ in BiFeO3. X-ray diffraction analysis revealed a structural phase transition from rhombohedral (R3c) for an undoped (i.e., without Cr) sample to two coexisting phases, i.e., a mix of rhombohedral and orthorhombic (Pbnm) phases for the Cr-doped samples. Cr3+ doping significantly changes the band gap energy from 1.84 eV (x = 0.0) to 1.93 eV (x = 0.15), which makes this material suitable for photovoltaic applications. Furthermore, each sample exhibited ferromagnetic behavior due to the disruption of the spiral spin structures and adjustments in superexchange interactions, attributed to modifications in the Fe–O and Fe–O–Fe bond lengths. A reduction in magnetization is observed at higher Cr concentrations that can be ascribed to the dilution of magnetic moments due to the increase of the orthorhombic phase percentage and the introduction of nonmagnetic Cr3+ ions. Our results show that Cr doping in the Bi0.8Ba0.10Pr0.10FeO3 system induces enhanced multiferroic properties at room temperature.

Using first‐principle calculations, we investigate the rare‐earth intermetallic compound LaX3 (X = Sb and Sn) as a cathode material for rechargeable lithium‐ion batteries (LIBs). The calculations have been performed to look into the stability of the structure and the electronic properties of host LaX3 as well as its lithiated phases, LixLa1−xX3 (0 < x ≤ 1). In this study, we have observed a structural phase transformation of these intermetallic compounds from a cubic to a tetragonal structure upon lithiation to host structure. The ground state energy is calculated using the WIEN2k package to determine the structure stability and volume change due to lithium addition, which is further used to calculate the formation energy, open circuit voltage (OCV), and lithium‐ion storage capacity. The equilibrium structural parameters for all the phases are determined by achieving a total energy convergence of 10⁻⁴ Ry. The estimated band structure along high‐symmetry lines in the first Brillouin zone and the total as well as partial density of states demonstrate unequivocally that the addition of lithium does not change the metallic nature of these electrode materials. We have also calculated the theoretical lithium‐ion storage capacity and OCV for all the compounds. Despite a higher value for OCV larger than 5 V, many of the investigated materials could not be found suitable from a synthesis point of view due to positive formation energies. The formation energy calculation shows that LaSb3, with a 50% concentration of Li, is the most stable compound out of those investigated here. The calculated OCV for Li0.5La0.5Sb3 is 4.27 V. This is substantially higher than the value obtained up to this point for LIBs, which ranges from 3.20 to 3.65 V/cell. These improved results related to the most stable alloy (Li0.5La0.5Sb3) investigated in this work indicate that it is necessary to check the experimental feasibility of its synthesis and actual device performance.

Dams and ensuing development is a contentious topic that has occupied scholars forages, and the present article endeavors to show how the process of construction of Bhakra dam could influence the history and future of a princely state and its subjects that had been ruled by “Rajas” of Kehloor (Bilaspur) for more than 1250 years. This paper focuses on the project’s history during Colonial India from 1908 to 1947. It was the period when the seed of the idea was first sowed, and the machinations behind it would eventually decide the fate of Bilaspur’s small independent state. It involved the possibility of losing its identity and land and, notably, the loss of sovereign rights of its people. The independent principality ceased to exist in post-colonial India as it became a district in Himachal Pradesh. The relocation heaped on the masses remained silent in the annals of history, and those rendered homeless remained without a voice. The Dam’s construction depended on the consent of the Raja of Bilaspur and, finally, the government of India, which is the major player in the politics surrounding the Dam.

The study's goal was to determine the effect of work–life balance (WLB) and flexible work arrangements (FWAs) on non‐financial organisational performance. The study was motivated by a lack of empirical research on the impact of WLB and FWA on organisational non‐financial performance in developing countries. The evaluation of organisational performance is skewed towards financial indicators at the expense of non‐financial metrics. The study's population consisted of management and non‐management employees from seven multinational and national manufacturing and service firms. Based on a population of 1068 people, the sample size was 678. The return rate was 86.72%. The respondents were chosen using a simple random sampling technique with the aid of a table of random numbers. The research design was a survey, with a validated structured questionnaire used. The data was quantitative, and it was analysed using SPSS (IBM, vr. 26) and SEM‐PLS (3.0). The main findings were that there was a statistically significant relationship among WLB, FWAs and non‐financial organisational performance. It was suggested that management include non‐financial performance indicators in performance evaluations and implement WLB and FWA policies to reduce paid work inferences with personal life.

The drug delivery through the eye has been challenging due to the complex physiology of the eye. The ocular region is commonly considered the most advantageous site for the topical application of medicines for management of eye disorders. The effectiveness of this approach is commonly impeded by the strong protective mechanisms of eye, leading to restricted access of the drugs. Ocular fungal infections are commonly reported as one of the predominant eye illnesses caused by various fungal species like Fusarium species, Candida glabrata, Aspergillus flavus, and Aspergillus fumigatus. Liposomes are biocompatible lipid nanocarriers which have emerged as innovative therapeutic technologies in ophthalmology to overcome ocular obstacles, provide targeted drug delivery along with enhancement of drug’s safety margin. This review elucidates about causes of ocular fungal infection, fungal evasion by host immune system, pharmacological profile of drug used for treatment of ocular fungal infections, and challenges of existing formulations in management of ocular infections. This article focused upon the current advancements in domain of topical applications of liposomes of ophthalmic medicines in management of ocular fungal infection.

Elliptic curve cryptography has emerged as a potent tool for safeguarding data communications. This research paper addresses the problem of traditional text encryption methods relying on shared code tables between senders and receivers. This reliance not only adds complexity but also increases the risk of security breaches and requires significant communication overhead. In the present paper, we introduce TEXCEL, an innovative, efficient and authenticated text encryption scheme. TEXCEL begins with a pioneering method for crafting a customized permuted ASCII table elevating cryptographic security by leveraging elliptic curve coordinates as keys. These coordinates serve as seeds for a random number generator ensuring reproducibility. Here, the technique used to map the characters of the message to a point on elliptic curve eliminates the traditional approach of sharing a code table between sender and receiver, thus reducing communication overhead. TEXCEL undergoes a thorough security analysis, including NIST evaluation, key and plaintext sensitivity, and resilience against common attacks like known-ciphertext, known-plaintext, chosen-plaintext, and chosen-ciphertext. To test and validate the proposed methodology, experimental results present that TEXCEL demonstrates plaintext sensitivity exceeding 98%, high randomness, and a robust key space. Additionally, encryption and decryption of a 5000-character text takes only 0.027 s and 0.007 s respectively, with a cipher size of 9.8 KB, ensuring both security and efficiency. Furthermore, as compared with the existing schemes, TEXCEL shows enhanced resilience against modern cryptanalysis and outperforms existing schemes with a 53.50% improvement in encryption time, 94.86% in decryption time, 53.31% in cipher data size and better plaintext sensitivity. These findings justify the suitability of TEXCEL for secure text communication in diverse real-time applications.

Estimating the extent and severity of soil erosion along with characterizing the soil properties and erosion factors is crucial for understanding and addressing detailed analysis of soil conditions in a given area. In this regard, the application of technology and tools like Remote Sensing and GIS are used to collect, analyze, and visualize data related to the Earth’s surface and its features that has a potential significance. An attempt has been made to estimate soil erosion employing (RUSLE) in the current study the Rohru Community Development Block, with an aerial extent of 305.57 km2, and a GIS-based physical resource database has been created to get a glance of physical-based information. Thematic maps have been created utilizing IMD data, NBSS/LUP, DEM, satellite imageries, and NDVI to access the research areas soil loss risk zone. These maps include different factors employed in RUSLE (rainfall erosivity, soil erodibility, slope length, slope steepness, land cover management, and conservation strategies). High-resolution satellite data of 5 m and DEM of 12.5 m were used to generate LULC and slope layer. Using GIS-based overlay analysis, all thematic layers have been analyzed and combined. It was concluded that around half of the total geographical area of block fall under extensive soil loss category and only a total of 27 percent of the region was covered under the moderate and low soil loss category. The study shall be useful for further planning and can be used as quick guide for further studies.

Development in mountainous regions is a tedious task. Proper planning and execution of development policies, and projects along with the construction of sustainable infrastructure is a necessity. In the Himalayan regions, nature performs a crucial role which cannot be overlooked considering the potentially grave implications. The Indian Himalayan region comprises eleven states and two union territories. Though the government provides this region's growth with significant focus, it is vital to take a look at its accomplishments through the prism of the Sustainable Growth Goals. These goals have been specifically designed to attain development in a holistic way and their role becomes more substantial with respect to the Himalayan region. It is so because these goals can help in combating various social, economic, and environmental issues through sustainable ways. Himachal Pradesh has been ranking second in SDG India Index Reports consecutively for the last two terms. Being a hilly region, it inspires to understand the importance of SDGs in achieving sustainable development. The present study aims to examine the impact of SDGs on the Indian Himalayan region. In addition, it will not only try to bring forth the areas that need consideration but also try to draw focus on areas that can be used as strengths to attain development sustainably. The present study is an attempt to analyze how SDGs are impacting the development of the Indian Himalayan region and what else shall be incorporated so that every state or union territory of this region can gain benefit and develop under the aegis of Sustainable Development Goals.