Browsing by Author "Atul Kumar Jaiswal"

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Assessment of Trachyspermum ammi essential oil against Aspergillus flavus, aflatoxin B1 contamination, and post-harvest quality of Sorghum bicolor
(Elsevier Ltd, 2024) Prem Pratap Singh; Atul Kumar Jaiswal; Ritu Singh; Akshay Kumar; Vishal Gupta; Tanya Singh Raghuvanshi; Angad Sharma; Bhanu Prakash
The present investigation explored the antifungal effectiveness of Trachyspermum ammi essential oil (TAEO) against Aspergillus flavus, aflatoxin B1 (AFB1) contamination, and its mechanism of action using biochemical and computational approaches. The GC–MS result revealed the chemical diversity of TAEO with the highest percentage of γ-terpinene (39 %). The TAEO exhibited minimum inhibitory concentration against A. flavus growth (0.5 µL/mL) and AFB1 (0.4 µL/mL) with radical scavenging activity (IC50 = 2.13 µL/mL). The mechanism of action of TAEO was associated with the alteration in plasma membrane functioning, antioxidative defense, and carbon source catabolism. The molecular dynamic result shows the multi-regime binding of γ-terpinene with the target proteins (Nor1, Omt1, and Vbs) of AFB1 biosynthesis. Furthermore, TAEO exhibited remarkable in-situ protection of Sorghum bicolor seed samples against A. flavus and AFB1 contamination and protected the nutritional deterioration. Hence, the study recommends TAEO as a natural antifungal agent for food protection against A. flavus mediated biodeterioration. © 2024 Elsevier Ltd
Bioinformatics approaches: elucidation of novel sites of action, toxicity prediction tool, and perception of bioactive compounds
(Elsevier, 2023) Atul Kumar Jaiswal; Bhanu Prakash
Bioactive compounds are found in trace amounts in food and plants such as fruits, vegetables, nuts, and oils. Many of these bioactive compounds are beneficial for human health and have been studied extensively in the past. To study the bioactive compounds bioinformatics resources are of paramount importance as they save time and money as compared to wet lab-based studies. Some of the popular bioinformatics approaches used in such studies are pharmacophore design, toxicity prediction tools, docking, and molecular dynamics simulation. In the present chapter an overview of these bioinformatics methods and tools has been provided along with their applications. © 2023 Elsevier Inc. All rights reserved.
Insights into the antimicrobial efficacy of Coleus aromaticus essential oil against food-borne microbes: Biochemical and molecular simulation approaches
(Elsevier Ltd, 2023) Prem Pratap Singh; Atul Kumar Jaiswal; Tanya Singh Raghuvanshi; Bhanu Prakash
The study reported the antimicrobial efficacy of chemically characterized Coleus aromaticus essential oil (CEO) against food-borne bacteria, molds (Aspergillus flavus), aflatoxin B1 (AFB1) and explored its mechanism of action using biochemical and molecular simulation approaches. The chemical profile of CEO was explored by Gas chromatography-mass spectrometry (GC-MS) analysis, which revealed thymol (46.0%) as the major compound. The minimum inhibitory concentration values of CEO for bacterial species Escherichia coli, Salmonella enterica, Bacillus cereus, and Shigella flexneri was found to be 0.9 μl/ml, 0.7 μl/ml, 0.16 μl/ml, and 0.12 μl/ml respectively. The MIC value for A. flavus and AFB1 contamination was 0.6 μl/ml. The DPPH radical scavenging activity of CEO was recorded with IC50 0.32 μl/ml. Biochemical and computational approaches (docking and dynamics simulation) have been performed to explore the multi-faceted antimicrobial inhibitory effects of CEO at the molecular level, which shows the impairment in membrane functioning, leakage of cellular contents, release of 260-nm absorbing materials, antioxidative defense, carbon catabolism and vital genes (7AP3, Nor1, Omt1, and Vbs). The findings indicated that CEO could be used as natural antimicrobial agents against food-spoilage bacteria, A. flavus and AFB1 contamination to extend the shelf-life of food product and prevention of food-borne diseases. © 2023
Potential anti-mycobacterium tuberculosis activity of plant secondary metabolites: Insight with molecular docking interactions
(MDPI, 2021) Manu Kumar; Sandeep Kumar Singh; Prem Pratap Singh; Vipin Kumar Singh; Avinash Chandra Rai; Akhileshwar Kumar Srivastava; Livleen Shukla; Mahipal Singh Kesawat; Atul Kumar Jaiswal; Sang-Min Chung; Ajay Kumar
Tuberculosis (TB) is a recurrent and progressive disease, with high mortality rates world-wide. The drug-resistance phenomenon of Mycobacterium tuberculosis is a major obstruction of alle-lopathy treatment. An adverse side effect of allelopathic treatment is that it causes serious health complications. The search for suitable alternatives of conventional regimens is needed, i.e., by con-sidering medicinal plant secondary metabolites to explore anti-TB drugs, targeting the action site of M. tuberculosis. Nowadays, plant-derived secondary metabolites are widely known for their beneficial uses, i.e., as antioxidants, antimicrobial agents, and in the treatment of a wide range of chronic human diseases (e.g., tuberculosis), and are known to “thwart” disease virulence. In this regard, in silico studies can reveal the inhibitory potential of plant-derived secondary metabolites against My-cobacterium at the very early stage of infection. Computational approaches based on different algo-rithms could play a significant role in screening plant metabolites against disease virulence of tuberculosis for drug designing. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.
Prospects of Bioinformatics and Data Acquirement Tools in Boosting the Application of Phytochemicals in Food Sciences
(Springer Nature, 2023) Atul Kumar Jaiswal; Prem Pratap Singh; Bhanu Prakash
Bioinformatics has been established as a multidisciplinary research area bringing about a paradigm shift in the discipline of biological researches. In silico resources made biologists to treat the huge and heterogeneous amount of bio-digital data in rapid mode to predict models for real-life applications. Its application in the biomedical field has been well explored; however, the significance of computational studies has remained underappreciated in food and nutritional sciences, despite their data-rich attributes. In the present study, a broader framework of bioinformatics in food sciences was discussed, especially plant-based databases, third-generation sequencing, genome assembly, and annotation. In addition, its role in the elucidation of the probable mechanism of action against foodborne microbes, recent advances, associated challenges, and future perspectives have also been discussed. © The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2024.
Untangling the multi-regime molecular mechanism of verbenol-chemotype Zingiber officinale essential oil against Aspergillus flavus and aflatoxin B1
(Nature Research, 2021) Prem Pratap Singh; Atul Kumar Jaiswal; Akshay Kumar; Vishal Gupta; Bhanu Prakash
Aflatoxin B1 (AFB1), the natural polyketide produced by Aspergillus flavus, has a potent carcinogenic effect on humans as well as animals. In the present study, the antifungal and anti-aflatoxigenic B1 activity of chemically characterized Zingiber officinale essential oil (ZOEO) was investigated via in vitro analysis aided with molecular dynamics (MD) approaches. The GC–MS results revealed verbenol (52.41%) as the major component of oil. The antifungal and anti-aflatoxigenic activity of ZOEO was found to be 0.6 µl/ml and 0.5 µl/ml respectively. In-vitro analysis targeting the cell membrane, mitochondria and carbohydrate catabolism elucidated the probable antifungal mode of action. Further, docking and MD simulation results confirmed the inhibitory action of verbenol on the structural gene products (Nor-1, Omt-1, and Vbs) of aflatoxin biosynthetic machinery. Biochemical assays revealed the fungitoxic potential of the ZOEO while, computational results infers the stabilizing effects on the gene products upon verbenol binding leads to the impairment in its functionality. This is the first attempt to assess the multi-regime anti-AFB1 mechanism of verbenol chemotype-ZOEO targeting the Nor-1, Omt-1, and Vbs via computational approaches. © 2021, The Author(s).