Browsing by Author "Utpal, Biswajit Kumar"

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Polyphenols in Wound Healing: Unlocking Prospects with Clinical Applications
(Springer Nature, 2024-10-15) Utpal, Biswajit Kumar; Sutradhar, Baishakhi; Zehravi, Mehrukh; Sweilam, Sherouk Hussein; Panigrahy, Uttam Prasad; Urs, Deepadarshan; Fatima, Ayesha Farhath; Nallasivan, Kumar; Chhabra, Gurmeet Singh; Sayeed, Mohammed; Alshehri, Mohammed Ali; Rab, Safia Obaidur; Khan, Sharuk L.; Emran, Talha Bin
Wound healing is a multifaceted, complex process that factors like aging, metabolic diseases, and infections may influence. The potentiality of polyphenols, natural compounds, has shown anti-inflammatory and antimicrobial properties in promoting wound healing and their potential applications in wound management. The studies reviewed indicate that polyphenols have multiple mechanisms that promote wound healing. This involves enhancing antioxidant defenses, reducing oxidative stress, modulating inflammatory responses, improving healing times, reducing infection rates, and enhancing tissue regeneration in clinical trials and in vivo and in vitro studies. Polyphenols have been proven to be effective in managing hard-to-heal wounds, especially in diabetic and elderly populations. Polyphenols have shown significant benefits in promoting angiogenesis and stimulating collagen synthesis. Polyphenol treatment has been demonstrated to have therapeutic effects in wound healing and chronic wound management. Their ability to regulate key healing processes makes them suitable for new wound care products and treatments. Future research should enhance formulations and delivery methods to optimize polyphenols' bioavailability and therapeutic efficacy in wound management approaches.
Quercetin Derivatives as Potential Inhibitors of Nipah Virus Phosphoprotein Through in Silico Drug Design Approaches
(Elsevier, 2024-08-15) Berkane, Ariche; Kundu, Neloy; Munia, Ayesha Ahmed; Chakrabarty, Brototi; Utpal, Biswajit Kumar; Kumar, Neeraj; Vijay, Dharmarpu; Bourhia, Mohammed; Jardan, Yousef A.Bin; Abdelkrim, Guendouzi; Silva, Maria Karolaynne da; Oliveira, Jonas Ivan Nobre
The Nipah virus (NiV) is a pathogenic infection presenting a substantial risk to both human and animal communities. Despite its virulence, there are currently no available drugs or vaccines for NiV. To fight against this challenge, we applied a multi-step in silico drug design strategy, including PASS prediction, molecular docking, absorption, distribution, metabolism and excretion (ADMET) analysis, molecular dynamics simulations, frontier molecular orbitals calculations, dynamic cross-correlation matrix (DCCM), and principal component analysis (PCA). To find out the potential drug candidate against NiV target protein, more than 100 derivatives were taken from the PubChem database. After that, the Pa (probability “to be active"), and Pi (probability “to be inactive") calculation was conducted. Based on the maximum probability “to be active score (Pa), the top nine compounds were studied against NiV. Our findings suggest that the quercetin derivatives exhibit promising binding affinities with the Nipah virus phosphoprotein, particularly compounds 03 (−7.8 kcal/mol), 22 (−6.9 kcal/mol), and 89 (−7.3 kcal/mol). The molecular dynamics simulations over the 100 had confirmed excellent stability and ADMET profiles has reported that all the mentioned ligands are free from Hepatotoxicity, and AMES toxicity, suggesting them as promising candidates for anti-NiV drugs. Based on the results of molecular dynamics simulations, it was observed that the reported drug candidates 03, 22, and 89 exhibited a high degree of stability in forming protein-ligand complexes. These complexes showed only minor fluctuations in RMSF over the 100 ns simulation period. The utilization of frontier molecular orbitals aided in the understanding of the electronic structure behavior, providing strong evidence for their suitability. The study indicates that certain quercetin derivatives, such as 03, 22, and 89, show promise as potentially effective antiviral drug candidates against NiV. Future research should focus on experimental testing of these compounds to develop new antiviral drugs against NiV.
Quercetin Derivatives as Potential Inhibitors of Nipah Virus Phosphoprotein Through in Silico Drug Design Approaches
(Elsevier, 2024-08-15) Berkane, Ariche; Kundu, Neloy; Munia, Ayesha Ahmed; Chakrabarty, Brototi; Utpal, Biswajit Kumar; Kumar, Neeraj; Vijay, Dharmarpu; Bourhia, Mohammed; Jardan, Yousef A.Bin; Abdelkrim, Guendouzi; Silva, , Maria Karolaynne da; Oliveira, Jonas Ivan Nobre
The Nipah virus (NiV) is a pathogenic infection presenting a substantial risk to both human and animal communities. Despite its virulence, there are currently no available drugs or vaccines for NiV. To fight against this challenge, we applied a multi-step in silico drug design strategy, including PASS prediction, molecular docking, absorption, distribution, metabolism and excretion (ADMET) analysis, molecular dynamics simulations, frontier molecular orbitals calculations, dynamic cross-correlation matrix (DCCM), and principal component analysis (PCA). To find out the potential drug candidate against NiV target protein, more than 100 derivatives were taken from the PubChem database. After that, the Pa (probability “to be active"), and Pi (probability “to be inactive") calculation was conducted. Based on the maximum probability “to be active score (Pa), the top nine compounds were studied against NiV. Our findings suggest that the quercetin derivatives exhibit promising binding affinities with the Nipah virus phosphoprotein, particularly compounds 03 (−7.8 kcal/mol), 22 (−6.9 kcal/mol), and 89 (−7.3 kcal/mol). The molecular dynamics simulations over the 100 had confirmed excellent stability and ADMET profiles has reported that all the mentioned ligands are free from Hepatotoxicity, and AMES toxicity, suggesting them as promising candidates for anti-NiV drugs. Based on the results of molecular dynamics simulations, it was observed that the reported drug candidates 03, 22, and 89 exhibited a high degree of stability in forming protein-ligand complexes. These complexes showed only minor fluctuations in RMSF over the 100 ns simulation period. The utilization of frontier molecular orbitals aided in the understanding of the electronic structure behavior, providing strong evidence for their suitability. The study indicates that certain quercetin derivatives, such as 03, 22, and 89, show promise as potentially effective antiviral drug candidates against NiV. Future research should focus on experimental testing of these compounds to develop new antiviral drugs against NiV.