Department Of Pharmacology

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Author: search.filters.author.Singh, RandhirSubject: search.filters.subject.molecular docking

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    In Silico Study of the Structural Disruption of 14?-demethylase Induced by the Binding of Terminalia chebula Constituents
    (Bentham Science Publishers, 2023-07-11T00:00:00) Rani, Nidhi; Singh, Randhir; Kumar, Praveen; Verma, Nitin
    Background: Since ancient times, medicinal plants have been in use in medicine and daily life. Objective: To develop new antifungal compounds with low toxicity and high efficacy followed by high bioavailability, the constituents of Terminalia chebula were studied. Methods: The chemical constituents of the plant were evaluated for antifungal potential via Molergo Virtual Docker against the enzyme 14?-demethylase. Results: The study depicted that tannins exhibited very good potential against the enzyme and could be used further for lead development. Conclusion: The study revealed that the plant possessed various constituents with potential antifungal properties and low toxicity. � 2024 Bentham Science Publishers.
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    Design, synthesis, and biological evaluation of N-[1-(6?-chloropyridazin-3?-yl)-3-(4?-substitutedphenyl)-1H-pyrazole-5-yl]alkanamides as anti-inflammatory agents
    (John Wiley and Sons Inc, 2022-01-22T00:00:00) Aggarwal, Ranjana; Swati, S.; Kumar, Vinod; Singh, Randhir; Kajal, Anu; Saini, Deepika
    A series of structurally diverse N-[1-(6?-chloropyridazin-3?-yl)-3-(4?-substitutedphenyl)-1H-pyrazole-5-yl]alkanamides 5(a�r) has been designed and synthesized via Aliquat 336 catalyzed amidation of 5-amino-3-aryl-1-(6?-chloropyridazin-3?-yl)pyrazoles 3(a�c). The target compounds were designed on basis of the results obtained from the study of Lipinski's rule of five and binding interactions with target protein 3LN1. Eventually, compounds 5(a�r) were screened for their in vitro anti-inflammatory action by using inhibition of albumin denaturation and membrane stabilization assay. It has been found that all the synthesized compounds obeyed Lipinski's rule of five (nviolations�=�0�1) and showed weak to strong binding interactions with dock score range ?8.0 to ?9.9�kcal/mol. All alkanamides exhibited moderate to excellent activity as compared to the standard drug, Aspirin. Interestingly, the results indicated that the compound 5a may act as a promising medicinal lead as an anti-inflammatory agent for in vivo and clinical testing in future. � 2022 Wiley Periodicals LLC.