Triazole based Schiff bases and their oxovanadium(IV) complexes: Synthesis, characterization, antibacterial assay, and computational assessments.

The synthesis and characterization of two new Schiff base ligands containing 1,2,4-triazole moieties and their oxovanadium(IV) complexes have been reported. The ligands and their complexes were studied by ultraviolet-visible (UV-Vis), Fourier transform infrared (FTIR), proton nuclear magnetic resonance (1H NMR), electron paramagnetic resonance (EPR), X-ray diffraction (XRD), conductivity measurement, cyclic voltammetry (CV), and elemental analyses. The molar conductance of oxovanadium(IV) complexes were found to be relatively low, depicting their non-electrolytic nature. The XRD patterns reveal the size of particles to be 47.53 nm and 26.28 nm for the two complexes in the monoclinic crystal system. The molecular structures, geometrical parameters, chemical reactivity, stability, and frontier molecular orbital pictures were determined by density functional theory (DFT) calculations. The theoretical vibrational frequencies and EPR g-factors (1.98) were found to correlate well with the experimental values. A distorted square pyramidal geometry with C2 symmetry of the complexes has been proposed from experimental and theoretical results in a synergistic manner. The antimicrobial sensitivity of the ligands and their metal complexes assayed in vitro against four bacterial pathogens viz. Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and Salmonella Typhi showed that the oxovanadium(IV) complexes are slightly stronger antibacterial agents than their corresponding Schiff base precursors. The binding affinities obtained from the molecular docking calculations with the receptor proteins of bacterial strains (2EUG, 3UWZ, 4GVF, and 4JVD) showed that the Schiff bases and their oxovanadium(IV) complexes have considerable capacity inferring activeness for effective inhibition. The molecular dynamics simulation of a protein-ligand (4JVD-HL2) complex with the best binding affinity of -12.8 kcal/mol for 100 ns showed acceptable stability of the docked pose and binding free energy of -15.17 ± 2.29 kcal/mol from molecular mechanics-generalized Born surface area (MM-GBSA) calculations indicated spontaneity of the reaction. The outcome of the research shows the complementary role of computational methods in material characterization and provides an interesting avenue to pursue for exploring new triazole based Schiff's bases and its vanadium compounds for better properties.

Understanding COVID-19 Situation in Nepal and Implications for SARS-CoV-2 Transmission and Management.

Background: The pandemic of Coronavirus Disease 2019 (COVID-19), one of the most infectious diseases in the modern history, is caused by Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) and has had a profound health and economic toll, globally. This paper identifies the overall health status associated with COVID-19 pandemic in all 7 provinces of Nepal, a developing country in South Asia, analyzing data from January 2020 to February 2022. It focuses on the SARS-CoV-2 prevalence, transmission through wastewater and other routes, diagnostics, treatment options, and alternative medicines, thereby offering key perspectives for its management. Materials and Methods: Studies regarding coronavirus spanning the 2017 to 2022 period were searched on the web, Nepalese database, and Web of Science. Refined criteria included SARS-CoV-2 in wastewater of Nepal or worldwide. Demographic data (sex, age-group, and geographic location) were also obtained from websites and relevant reports of the Ministry of Health and Population (MOHP) of Nepal, ranging from January 2020 to February 2022. Moreover, trends concerning lockdown, business, and border activities in Nepal between February 2020 and October 2020 were evaluated. The viral dissemination pathways, diagnosis, and available treatment options, including the Ayurvedic medicine, were also examined. Results: Aerosols generated during the hospital, industrial, recreational, and household activities were found to contribute to the propagation of SARS-CoV-2 into environmental wastewater, thereby putting the surrounding communities at risk of infection. When lockdown ended and businesses opened in October 2020, the number of active cases of COVID-19 increased exponentially. Bagmati Province had the highest number of cases (53.84%), while the remaining 6 provinces tallied 46.16%. Kathmandu district had the highest number of COVID-19 cases (138, 319 cases), while Manang district had the smallest number of infections (81 cases). The male population was found to be predominantly infected (58.7%). The most affected age groups were the 31 to 40 years old males (25.92%) and the 21 to 30 years old females (26.85%). Conclusion: The pandemic impacted the public health and economic growth in our study duration. SARS-CoV-2 was prevalent in the wastewater of Nepal. The Terai districts and the megacities were mostly affected by SARS-CoV-2 infections. Working-age groups and males were identified as the highest risk groups. More investigations on the therapeutic and alternative cures are recommended. These findings may guide the researchers and professionals with handling the COVID-19 challenges in developing countries such as Nepal and better prepare for future pandemics.

Preparation and physicochemical characterization of ghee and murcchita ghr̥ta.

BACKGROUND: Ghr̥ta murcchana is a process of pre-treatment recommended in Ayurveda to purify ghee before it can be used for siddha ghr̥ta which is claimed to improve the properties of the ghee in general and that of the prepared siddha ghr̥ta. OBJECTIVE: This work is aimed at studying the physiochemical properties of ghee and murcchita ghr̥ta in order to understand the impact of ghr̥ta murcchana process. MATERIALS AND METHODS: Ghee and murcchita ghr̥ta were prepared from the milk of local Pahadi, Jersey and Holstein cows. The samples were characterized by FTIR spectroscopy, differential scanning calorimetry and free fatty acid measurements. RESULTS: Among the samples studied, the Holstein cow ghee was found to contain the least amount of free acid (1.34%) whereas ghr̥ta murcchana process led to further decrease in the free acid content polymorphism was observed in the samples as evidenced by multiple melting points. In most cases, murcchita ghr̥ta was found to contain less solid fat than the corresponding ghee implying that the high melting compound was converted to low melting one during the process. CONCLUSION: The observed lowering of free fatty acid and solid fat contents in the ghee samples may provide a possible validation to the performance enhancement of the ghr̥ta murcchana process.

Comprehensive Characterization of Secondary Metabolites from Colebrookea oppositifolia (Smith) Leaves from Nepal and Assessment of Cytotoxic Effect and Anti-Nf-κB and AP-1 Activities In Vitro.

Here we report the comprehensive characterization of the secondary metabolites from the leaves of Colebrookea oppositifolia Smith, a species used as medicinal plant in the traditional medicine of Nepal. Phytochemical screening of bioactives was performed using an integrated LC-MSn and high resolution MS (Mass Spectrometry) approach. Forty-three compounds were tentatively identified, mainly aglyconic and glycosilated flavonoids and phenolic acids, as well as other bioactives such as coumarins and terpenes were detected. Furthermore, the NF-κB and AP-1 inhibitory activity of C. oppositifolia extract were evaluated, as well as its cytotoxicity against THP-1 cells, in order to assess the potential use of this herb as a source of anti-inflammatory and cytotoxic compounds. The results so far obtained indicate that C. oppositifolia leaves extract could significantly reduce the viability of THP-1 cells (IC50 = 6.2 ± 1.2 µg/mL), as well as the activation of both NF-κB and AP-1 at the concentration of 2 µg/mL. Our results indicate that Nepalese C. oppositifolia is a valuable source of anti-inflammatory and cytotoxic compounds. The phytochemical composition reported here can partially justify the traditional uses of C. oppositifolia in Nepal, especially in the treatment of inflammatory diseases, although further research will be needed to assess the full potential of this species.

Characterization and Antimicrobial Property of Some Heavy Metals Containing Ayurvedic Drugs.

Ayurvedic medicines are often used in different formulations, the heavy metals, which are generally referred to as being toxic. In this work, we report on the physicochemical characterization and biological activity of some typical Ayurvedic drugs available in the market that contain arsenic, mercury and lead with the emphasis on their antibacterial performance. Among the formulations studied, some of the drugs with 'amorphous' texture (and higher solubility) were found quite active against some bacterial strains whereas the formulations possessing crystalline texture (and low solubility) were found practically ineffective. The moderate activity of some drugs against Gram-negative bacteria fairly suggested the presence of the small-sized polar molecules which was also supported by the FTIR spectroscopic data.

Ayurvedic Bhasmas: overview on nanomaterialistic aspects, applications, and perspectives.

In this paper, we present an overview of Ayurvedic Bhasmas as nanomedicine of herbo-metallic and mineral origin with particular attention to their structural aspects. We find, the Bhasmas as nanomedicines may offer a huge potential for designing new drugs employing the concept of nanotechnology. Thus, the standardization of fabrication process of these formulations is a crucial issue to be addressed. The structure and effectiveness of the Bhasmas as drugs depend largely on their processing history. Bhasmas are generally safe drugs for human beings in spite of the presence of seemingly toxic elements and compounds as indicated by recent studies using modern analytical techniques. Nevertheless, more systematic nanomaterialistic investigations on Bhasmas are recommended for gaining the complete and reliable composition-processing-structure-effectiveness picture of these drugs.