Physicochemical and phytochemical assessment of leaf mustard (Brassica juncea L.) grown in different agroclimatic conditions is essential to highlight their compositional variability and evaluate the most suitable bunch of agroclimatic and agronomic practices. B. juncea is one of the important leafy vegetables that serve as source of vitamin A and C and iron, and plenty of antioxidants. This in situ research was executed to assess the quality variability of B. juncea grown in different agroecosystems. Leaves' samples of B. juncea were procured from 15 farmers' fields exhibiting different agroclimatic conditions i.e., elevation, nutrient management, temperature, irrigation, and tillage practices. Leaves' samples were subjected to physicochemical and phytochemical analysis, i.e., moisture, pH, TSS, ascorbic acid, carotenoids, phenolics, flavonoids, and antioxidant potential. In the leaves' samples of B. juncea, the target properties were found to vary significantly (P ≤ 0.05) in different agroclimatic conditions. The moisture content, ascorbic acid, phenolic content, carotenoids, and antioxidants were found in the range of 62.7-79.3%, 74-91 mg/100 g, 49.2-49.2 mg GAE/100 g, 436.3-480 mg β carotene/100 g, 32.7-46.67%, respectively. This study elaborates the significant variation of physicochemical and phytochemical attributes of B. juncea due to the prevailing agroclimatic conditions. This necessitates the appropriate choice of B. juncea concerning its composition and ecological conditions of its cultivation in the prospective health benefits.
Introduction: The pursuit of effective therapeutic solutions for SARS-CoV-2 infections and COVID-19 necessitates the repurposing of existing compounds. This study focuses on the detailed examination of the central protease, 3-chymotrypsin-like protease (3CLpro), a pivotal player in virus replication. The combined approach of molecular dynamics simulations and virtual screening is employed to identify potential inhibitors targeting 3CLpro. Methods: A comprehensive virtual screening of 7120 compounds sourced from diverse databases was conducted. Four promising inhibitors, namely EN1036, F6548-4084, F6548-1613, and PUBT44123754, were identified. These compounds exhibited notable attributes, including high binding affinity (ranging from -5.003 to -5.772 Kcal/mol) and superior Induced Fit Docking scores (ranging from -671.66 to -675.26 Kcal/mol) compared to co-crystallized ligands. Results: In-depth analysis revealed that F6548-1613 stood out, demonstrating stable hydrogen bonds with amino acids His41 and Thr62. Notably, F6548-1613 recorded a binding energy of -65.72 kcal/mol in Molecular Mechanics Generalized Born Surface Area (MMGBSA) simulations. These findings were supported by Molecular Dynamics simulations, highlighting the compound's efficacy in inhibiting 3CLpro. Discussion: The identified compounds, in compliance with Lipinski's rule of five and exhibiting functional molecular interactions with 3CLpro, present promising therapeutic prospects. The integration of in silico methodologies significantly expedites drug discovery, laying the foundation for subsequent experimental validation and optimization. This approach holds the potential to develop effective therapeutics for SARS-CoV-2.
The aim of the present study was to assess the drinking water quality in the selected urban areas of Lahore and to comprehend the public health status by addressing the basic drinking water quality parameters. Total 50 tap water samples were collected from groundwater in the two selected areas of district Lahore i.e., Gulshan-e-Ravi (site 1) and Samanabad (site 2). Water samples were analyzed in the laboratory to elucidate physico-chemical parameters including pH, turbidity, temperature, total dissolved solids (TDS), electrical conductivity (EC), dissolved oxygen (DO), total hardness, magnesium hardness, and calcium hardness. These physico-chemical parameters were used to examine the Water Quality Index (WQI) and Synthetic Pollution Index (SPI) in order to characterize the water quality. Results of th selected physico-chemical parameters were compared with World Health Organization (WHO) guidelines to determine the quality of drinking water. A GIS-based approach was used for mapping water quality, WQI, and SPI. Results of the present study revealed that the average value of temperature, pH, and DO of both study sites were within the WHO guidelines of 23.5 °C, 7.7, and 6.9 mg/L, respectively. The TDS level of site 1 was 192.56 mg/L (within WHO guidelines) and whereas, in site 2 it was found 612.84 mg/L (higher than WHO guidelines), respectively. Calcium hardness of site 1 and site 2 was observed within the range from 25.04 to 65.732 mg/L but, magnesium hardness values were higher than WHO guidelines. The major reason for poor water quality is old, worn-out water supply pipelines and improper waste disposal in the selected areas. The average WQI was found as 59.66 for site 1 and 77.30 for site 2. Results showed that the quality of the water was classified as "poor" for site 1 and "very poor " for site 2. There is a need to address the problem of poor water quality and also raise the public awareness about the quality of drinking water and its associated health impacts.