School Of Health Sciences

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Subject: 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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    In silico Studies of Plant-Derived Bioactive Compounds of Wedelia Species
    (Bentham Science Publishers, 2022-05-19T00:00:00) Rani, Nidhi; Dahiya, Randhir S.; Kumar, Praveen
    Background: In India, several types of plants have been researched for the treatment of various ailments. Wedelia species, belonging to the Asteraceae family, is one of the wonder plants that has been utilised in Unani, Ayurvedic, and Homeopathic treatment for a long time. Objective: The components of Wedelia species were investigated in order to create novel powerful anti-fungal drugs with low toxicity and high efficacy followed by high bioavailability. Methods: Molergo Virtual Docker was used to test the chemical components of the plant for antifungal potential against the enzyme 14-demethylase. Results: According to the findings, about fifteen compounds were identified as promising compounds with a high dock score and number of interactions. Conclusion: These compounds can further be isolated and worked upon for future research. � 2022 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.
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    Computational investigation of binding mechanism of substituted pyrazinones targeting corticotropin releasing factor-1 receptor deliberated for anti-depressant drug design
    (Taylor and Francis, 2019) Shekhar, M.S; Venkatachalam, T; Sharma, C.S; Pratap, Singh, H; Kalra, Sourav; Kumar, N.
    In spite of various research investigations towards anti-depressant drug discovery program, no one drug has not yet launched last 20 years. Corticotropin-releasing factor-1 (CRF-1) is one of the most validated targets for the development of antagonists against depression, anxiety and post-traumatic stress disorders. Various research studies suggest that pyrazinone based CRF-1 receptor antagonists were found to be highly potent and efficacious. In this research investigation, we identified the pharmacophore and binding pattern through 2D and 3D-QSAR and molecular docking respectively. Molecular dynamics studies were also performed to explore the binding pattern recognition. We establish the relationship between activity and pharmacophoric features to design new potent compounds. The best 2D-QSAR model was generated through multiple linear regression method with r2 value of 0.97 and q2 value of 0.89. Also 3D-QSAR model was obtained through k-nearest neighbor molecular field analysis method with q2 value of 0.52 and q2_se value of 0.36. Molecular docking and binding energy were also evaluated to define binding patterns and pharmacophoric groups, including (i) hydrogen bond with residue Asp284, Glu305 and (ii) π–π stacking with residue Trp9. Compound 11i has the highest binding affinity compared to reference compounds, so this compound could be a potent drug for stress related disorders. Most of the compounds, including reference compounds were found within acceptable range of physicochemical parameters. These observations could be provided the leads for the design and optimization of novel CRF-1 receptor antagonists. Communicated by Ramaswamy H. Sarma. © 2018, © 2018 Informa UK Limited, trading as Taylor & Francis Group.