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result(s) for
"Chopra, Chirag"
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Structure-Based Identification of Ponganone V from Pongamia pinnata as a Potential KPC-2 β-Lactamase Inhibitor: Insights from Docking, ADMET, and Molecular Dynamics
by
Chopra, Chirag
,
Wani, Atif Khurshid
,
Jangid, Himanshu
in
Amides
,
antibiotic resistance
,
Antibiotics
2025
Carbapenem-resistant Enterobacterales (CREs) pose a critical threat to global public health, largely driven by the enzymatic activity of Klebsiella pneumoniae carbapenemase-2 (KPC-2), a class A serine β-lactamase that hydrolyzes most β-lactam antibiotics. While β-lactamase inhibitors like avibactam offer temporary relief, emerging KPC variants demand novel, sustainable inhibitory scaffolds. This study aimed to identify and characterize potential natural inhibitors of KPC-2 from Pongamia pinnata, leveraging a comprehensive in silico workflow. A curated library of 86 phytochemicals was docked against the active site of KPC-2 (PDB ID: 3DW0). The top-performing ligands were subjected to ADMET profiling (pkCSM), and 100 ns molecular dynamics simulations (GROMACS) to evaluate structural stability and interaction persistence, using avibactam as control. Ponganone V exhibited the most favorable binding energy (−9.0 kcal/mol), engaging Ser70 via a hydrogen bond and forming π–π interactions with Trp105. Glabrachromene II demonstrated a broader interaction network but reduced long-term stability. ADMET analysis confirmed high intestinal absorption, non-mutagenicity, and absence of hERG inhibition for both ligands. Molecular dynamics simulations revealed that Ponganone V maintained compact structure and stable hydrogen bonding throughout the 100 ns trajectory, closely mirroring the behavior of avibactam, whereas Glabrachromene II displayed increased fluctuation and loss of compactness beyond 80 ns. Principal Component Analysis (PCA) further supported these findings, with Ponganone V showing restricted conformational motion and a single deep free energy basin, while avibactam and Glabrachromene II exhibited broader conformational sampling and multiple energy minima. The integrated computational findings highlight Ponganone V as a potent and pharmacologically viable natural KPC-2 inhibitor, with strong binding affinity, sustained structural stability, and minimal toxicity. This study underscores the untapped potential of Pongamia pinnata phytochemicals as future anti-resistance therapeutics and provides a rational basis for their experimental validation.
Journal Article
Plant Prebiotics and Their Role in the Amelioration of Diseases
2021
Prebiotics are either natural or synthetic non-digestible (non-)carbohydrate substances that boost the proliferation of gut microbes. Undigested fructooligosaccharides in the large intestine are utilised by the beneficial microorganisms for the synthesis of short-chain fatty acids for their own growth. Although various food products are now recognized as having prebiotic properties, several others, such as almonds, artichoke, barley, chia seeds, chicory, dandelion greens, flaxseeds, garlic, and oats, are being explored and used as functional foods. Considering the benefits of these prebiotics in mineral absorption, metabolite production, gut microbiota modulation, and in various diseases such as diabetes, allergy, metabolic disorders, and necrotising enterocolitis, increasing attention has been focused on their applications in both food and pharmaceutical industries, although some of these food products are actually used as food supplements. This review aims to highlight the potential and need of these prebiotics in the diet and also discusses data related to the distinct types, sources, modes of action, and health benefits.
Journal Article
Mycology-Nanotechnology Interface: Applications in Medicine and Cosmetology
by
Dhanjal, Daljeet Singh
,
Chopra, Chirag
,
Mehra, Parul
in
biological application
,
Biological products
,
biosynthesis
2022
In today's time, nanotechnology is being utilized to develop efficient products in the cosmetic and pharmaceutical industries. The application of nanotechnology in transforming bioactive material into nanoscale products substantially improves their biocompatibility and enhances their effectiveness, even when used in lower quantities. There is a significant global market potential for these nanoparticles because of which research teams around the world are interested in the advancements in nanotechnology. These recent advances have shown that fungi can synthesize metallic nanoparticles via extra- and intracellular mechanisms. Moreover, the chemical and physical properties of novel metallic nanoparticles synthesised by fungi are improved by regulating the surface chemistry, size, and surface morphology of the nanoparticles. Compared to chemical synthesis, the green synthesis of nanoparticles offers a safe and sustainable approach for developing nanoparticles. Biosynthesised nanoparticles can potentially enhance the bioactivities of different cellular fractions, such as plant extracts, fungal extracts, and metabolites. The nanoparticles synthesised by fungi offer a wide range of applications. Recently, the biosynthesis of nanoparticles using fungi has become popular, and various ways are being explored to maximize nanoparticles synthesis. This manuscript reviews the characteristics and applications of the nanoparticles synthesised using the different taxa of fungi. The key focus is given to the applications of these nanoparticles in medicine and cosmetology.
Journal Article
Applications of Fruit Polyphenols and Their Functionalized Nanoparticles Against Foodborne Bacteria: A Mini Review
by
Verma, Rachna
,
Dhanjal, Daljeet Singh
,
Bhardwaj, Kanchan
in
Acids
,
antibacterial activity
,
Bacteria
2021
The ingestion of contaminated water and food is known to cause food illness. Moreover, on assessing the patients suffering from foodborne disease has revealed the role of microbes in such diseases. Concerning which different methods have been developed for protecting food from microbes, the treatment of food with chemicals has been reported to exhibit an unwanted organoleptic effect while also affecting the nutritional value of food. Owing to these challenges, the demand for natural food preservatives has substantially increased. Therefore, the interest of researchers and food industries has shifted towards fruit polyphenols as potent inhibitors of foodborne bacteria. Recently, numerous fruit polyphenols have been acclaimed for their ability to avert toxin production and biofilm formation. Furthermore, various studies have recommended using fruit polyphenols solely or in combination with chemical disinfectants and food preservatives. Currently, different nanoparticles have been synthesized using fruit polyphenols to curb the growth of pathogenic microbes. Hence, this review intends to summarize the current knowledge about fruit polyphenols as antibacterial agents against foodborne pathogens. Additionally, the application of different fruit extracts in synthesizing functionalized nanoparticles has also been discussed.
Journal Article
Potential Usage of Edible Mushrooms and Their Residues to Retrieve Valuable Supplies for Industrial Applications
by
Verma, Rachna
,
Dhanjal, Daljeet Singh
,
Bhardwaj, Kanchan
in
Agricultural wastes
,
Bioactive compounds
,
Dietary supplements
2021
Currently, the food and agricultural sectors are concerned about environmental problems caused by raw material waste, and they are looking for strategies to reduce the growing amount of waste disposal. Now, approaches are being explored that could increment and provide value-added products from agricultural waste to contribute to the circular economy and environmental protection. Edible mushrooms have been globally appreciated for their medicinal properties and nutritional value, but during the mushroom production process nearly one-fifth of the mushroom gets wasted. Therefore, improper disposal of mushrooms and untreated residues can cause fungal disease. The residues of edible mushrooms, being rich in sterols, vitamin D2, amino acids, and polysaccharides, among others, makes it underutilized waste. Most of the published literature has primarily focused on the isolation of bioactive components of these edible mushrooms; however, utilization of waste or edible mushrooms themselves, for the production of value-added products, has remained an overlooked area. Waste of edible mushrooms also represents a disposal problem, but they are a rich source of important compounds, owing to their nutritional and functional properties. Researchers have started exploiting edible mushroom by-products/waste for value-added goods with applications in diverse fields. Bioactive compounds obtained from edible mushrooms are being used in media production and skincare formulations. Furthermore, diverse applications from edible mushrooms are also being explored, including the synthesis of biosorbent, biochar, edible films/coating, probiotics, nanoparticles and cosmetic products. The primary intent of this review is to summarize the information related to edible mushrooms and their valorization in developing value-added products with industrial applications.
Journal Article
Replication study identified EFEMP1 association with varicose vein predisposition among Indians
2024
Background
Varicose vein is a chronic condition that affects the lower extremities of the human body. Several factors have been implicated in the development of this disease, viz age, gender, weight, height and prolonged standing. Recently, genome-wide studies have identified genetic biomarkers that are associated with varicose veins in different ethnic groups. Such genetic studies are lacking in South Asians specifically in Indians where the prevalence of varicose veins is high, and it is important to replicate these variants in the stated population. The study aimed to replicate the association of genetic variants associated with varicose veins in this target population, which were found to be associated with the other ethnic groups.
Methodology
The studied cohort is of the Indian population comprising unrelated 104 varicose veins cases and 448 non-varicose vein controls. The samples were genotyped using the Illumina Global Screening Array. Using the genomic data from UK BioBank and 23andMe studied cohorts; eight genetic variants were selected to replicate in our dataset. The allelic association was performed to identify the effective allele and risk was estimated using odds ratio and
p
-value as level of significance. Multifactor Dimensionality Reduction was used to estimate the cumulative effect of variants in Indians.
Result
Variant rs3791679 of
EFEMP1
was found to be associated with varicose veins in Indians. After observing the association of the
EFEMP
1 with varicose veins, we further ensued to identify all genetic variants within
EFEMP1
to uncover the additional variants associated with this trait. Interestingly, we identified six new variants of EFEMP1 gene that have shown association. Moreover, the cumulative effect of all associated variations was estimated and the risk was 2.7 times higher in cases than controls whereas independently their effect ranges from 0.37–1.58.
Conclusion
This study identifies
EFEMP1
as a potential gene related to the risk of varicose veins in Indians. It also highlights that evaluating the maximum number of variants of a gene rather than focusing solely on replicating single variations offers a more comprehensive and nuanced understanding of the genetic factors contributing to a complex trait like varicose veins.
Journal Article
Phyto-Enrichment of Yogurt to Control Hypercholesterolemia: A Functional Approach
by
Verma, Rachna
,
Dhanjal, Daljeet Singh
,
Siddiqui, Shahida Anusha
in
Apolipoproteins
,
Atherosclerosis
,
Cardiovascular disease
2022
Cholesterol is essential for normal human health, but elevations in its serum levels have led to the development of various complications, including hypercholesterolemia (HC). Cholesterol accumulation in blood circulation formsplaques on artery walls and worsens the individuals’ health. To overcome this complication, different pharmacological and non-pharmacological approaches are employed to reduce elevated blood cholesterol levels. Atorvastatin and rosuvastatin are the most commonly used drugs, but their prolonged use leads to several acute side effects. In recent decades, the potential benefit of ingesting yogurt on lipid profile has attracted the interest of researchers and medical professionals worldwide. This review aims to give an overview of the current knowledge about HC and the different therapeutic approaches. It also discusses the health benefits of yogurt consumption and highlights the overlooked phyto-enrichment option to enhance the yogurt’s quality. Finally, clinical studies using different phyto-enriched yogurts for HC management are also reviewed. Yogurt has a rich nutritional value, but its processing degrades the content of minerals, vitamins, and other vital constituents with beneficial health effects. The option of enriching yogurt with phytoconstituents has drawn a lot of attention. Different pre-clinical and clinical studies have provided new insights on their benefits on gut microbiota and human health. Thus, the yogurtphyto-enrichment with stanol and β-glucan have opened new paths in functional food industries and found healthy andeffective alternatives for HC all along with conventional treatment approaches.
Journal Article
Harnessing microalgae as a bioresource for nutraceuticals: advancing bioactive compound exploration and shaping the future of health and functional food innovation
2025
Microalgae, which include over 30,000 different species, are an incredibly rich source of nutrients and health-boosting compounds. They have shown impressive health benefits due to their antioxidant, anti-inflammatory, antimicrobial, and anticancer properties, making them valuable for developing medicines, functional foods, and dietary supplements. Advances in technology, such as improved bioreactor systems, genetic engineering, and metabolic fine-tuning, have made it easier to grow microalgae and increase the production of beneficial compounds. Additionally, using microalgae in wastewater treatment and CO2 capture supports environmental and economic sustainability, contributing to a more circular and eco-friendly economy. However, challenges like high production costs and scalability barriers persist. Despite these hurdles, microalgae present a transformative solution to address the growing demand for bioactive compounds and sustainable health interventions. The ongoing research shows their application across industries, including pharmaceuticals, animal husbandry, and aquaculture, paving the way for novel, sustainable nutrition, and health. However, there are still hurdles to overcome. Producing microalgae on a large scale remains costly, and the amount of bioactive compounds produced can vary. Regulatory challenges and the need to increase consumer awareness and acceptance also make it difficult for microalgal products to reach the mainstream market. Despite these issues, ongoing progress in biotechnology, AI-based process optimization, and strain improvement offers promising solutions to make microalgae production more efficient and commercially viable. The growing use of microalgae in pharmaceuticals, health supplements, animal feed, and aquaculture highlights their potential to revolutionize the health and nutrition industries. This review aims to explore the nutritional profile of microalgae, their health benefits, and the technological and market challenges involved, while suggesting future strategies to unlock their full potential in sustainable health and nutrition.
Journal Article
Mitochondrial DNA Damage and Diseases
by
Singh, Pushplata
,
Singh, Gyanesh
,
Khaidem, Devika Chanu
in
Genomics
,
Review
,
Structure: Transcription & Translation
2015
Various endogenous and environmental factors can cause mitochondrial DNA (mtDNA) damage. One of the reasons for enhanced mtDNA damage could be its proximity to the source of oxidants, and lack of histone-like protective proteins. Moreover, mitochondria contain inadequate DNA repair pathways, and, diminished DNA repair capacity may be one of the factors responsible for high mutation frequency of the mtDNA. mtDNA damage might cause impaired mitochondrial function, and, unrepaired mtDNA damage has been frequently linked with several diseases. Exploration of mitochondrial perspective of diseases might lead to a better understanding of several diseases, and will certainly open new avenues for detection, cure, and prevention of ailments.
Journal Article
Detection of bacterial pathogens and antibiotic residues in chicken meat: a review
by
Verma, Rachna
,
Dhanjal, Daljeet Singh
,
Guleria, Shivani
in
Analysis
,
Antibiotic residues
,
Antibiotic resistance
2020
Detection of pathogenic microbes as well as antibiotic residues in food animals, especially in chicken, has become a matter of food security worldwide. The association of various pathogenic bacteria in different diseases and selective pressure induced by accumulated antibiotic residue to develop antibiotic resistance is also emerging as the threat to human health. These challenges have made the containment of pathogenic bacteria and early detection of antibiotic residue highly crucial for robust and precise detection. However, the traditional culture-based approaches are well-comprehended for identifying microbes. Nevertheless, because they are inadequate, time-consuming and laborious, these conventional methods are not predominantly used. Therefore, it has become essential to explore alternatives for the easy and robust detection of pathogenic microbes and antibiotic residue in the food source. Presently, different monitoring, as well as detection techniques like PCR-based, assay (nucleic acid)-based, enzyme-linked immunosorbent assays (ELISA)-based, aptamer-based, biosensor-based, matrix-assisted laser desorption/ionization-time of flight mass spectrometry-based and electronic nose-based methods, have been developed for detecting the presence of bacterial contaminants and antibiotic residues. The current review intends to summarize the different techniques and underline the potential of every method used for the detection of bacterial pathogens and antibiotic residue in chicken meat.
Journal Article