Browsing by Author "Prema, S."

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Identifying Potent Breast Cancer Inhibitors Against ERα Target Using Pharmacophore Model, 3D-QSAR and MD Studies
(Scopus, 2024) Rajagopal, Kalirajan; Arumugasamy, Pandiselvi; Raman, Kannan; Jupudi, Srikanth; Byran, Gowramma; Gupta, Jeetendra Kumar; Prema, S.; Kankate, Rani S.; Elansari, Lamyae; Hossain, Nazmul
the current investigation, 109 known ERα inhibitors have been developed in the current research; pharmacophore modeling, Molecular docking, MM-GBSA, and MD study have been performed to investigate the binding affinity of 9-anilinoacridines with heterocyclic substitutes as selective ERα inhibitors for breast carcinoma. Pharmacophore model have been developed by Schrodinger suite 2019–2 phasemodule. To predict binding free energy of the ligands in complex with PDB and post docked energy minimization was performed by Prime, MM-GB/SA module. The Induced fit docking studies were performed on the ligand modulated dynamic behaviour of the protein molecular dynamics study. A statistical substantial 3D - QSAR design was created using the pharmacophore hypothesis. 109 known ERα inhibitors have been developed with pIC50 values between 4.0 and 6.0 and were used in ligand-based pharmacophore modelling and 3D-QSAR analysis. R2 (0.8294), Q2 (0.7~0.8), and F value (83.5) were used to statistically validate the developed five-point hypothesis DHRRR1 employing a minimum square of four. Molecular dynamics simulations were run to comprehend the conformational changes and ligand stability at the protein active pocket. The predicted 3D-QSAR model significantly correlated with experimentally reported in-vitro antitumor activity. These in-silico discoveries will help in the future search for potent ERα inhibitors with desirable pharmacophoric properties.
Identifying Potent Breast Cancer Inhibitors Against ERα Target Using Pharmacophore Model, 3D-QSAR and MD Studies
(2022-08-22) Rajagopal, Kalirajan; Arumugasamy, Pandiselvi; Raman, Kannan; Jupudi, Srikanth; Byran, Gowramma; Kumar Gupta, Jeetendra; Prema, S.; Kankate, Rani S.; Elansari, Lamyae; Nazmul Hossain
The current investigation, 109 known ERα inhibitors have been developed in the current research; pharmacophore modeling, Molecular docking, MM-GBSA, and MD study have been performed to investigate the binding affinity of 9-anilinoacridines with heterocyclic substitutes as selective ERα inhibitors for breast carcinoma. Pharmacophore model have been developed by Schrodinger suite 2019–2 phasemodule. To predict binding free energy of the ligands in complex with PDB and post docked energy minimization was performed by Prime, MM-GB/SA module. The Induced fit docking studies were performed on the ligand modulated dynamic behaviour of the protein molecular dynamics study. A statistical substantial 3D - QSAR design was created using the pharmacophore hypothesis. 109 known ERα inhibitors have been developed with pIC50 values between 4.0 and 6.0 and were used in ligand-based pharmacophore modelling and 3D-QSAR analysis. R2 (0.8294), Q2 (0.7~0.8), and F value (83.5) were used to statistically validate the developed five-point hypothesis DHRRR1 employing a minimum square of four. Molecular dynamics simulations were run to comprehend the conformational changes and ligand stability at the protein active pocket. The predicted 3D-QSAR model significantly correlated with experimentally reported in-vitro antitumor activity. These in-silico discoveries will help in the future search for potent ERα inhibitors with desirable pharmacophoric properties.
Polyphenols Targeting MAP Kinase Signaling Pathway in Neurological Diseases: Understanding Molecular Mechanisms and Therapeutic Targets
(Springer, 2023-11-03) Islam, Fahadul; Roy, Sumon; Zehravi, Mehrukh; Paul, Shyamjit; Sutradhar, Hriday; Yaidikar, Lavanya; Kumar, B Raj; Dogiparthi, Lakshman Kumar; Prema, S.; Nainu, Firzan; Rab, Safia Obaidur; Doukani, Koula; Emran, Talha Bin
Polyphenols are a class of secondary metabolic products found in plants that have been extensively studied for how well they regulate biological processes, such as the proliferation of cells, autophagy, and apoptosis. The mitogen-activated protein kinase (MAPK)-mediated signaling cascade is currently identified as a crucial pro-inflammatory pathway that plays a significant role in the development of neuroinflammation. This process has been shown to contribute to the pathogenesis of several neurological conditions, such as Alzheimer's disease (AD), Parkinson's disease (PD), CNS damage, and cerebral ischemia. Getting enough polyphenols through eating habits has resulted in mitigating the effects of oxidative stress (OS) and lowering the susceptibility to associated neurodegenerative disorders, including but not limited to multiple sclerosis (MS), AD, stroke, and PD. Polyphenols possess significant promise in dealing with the root cause of neurological conditions by modulating multiple therapeutic targets simultaneously, thereby attenuating their complicated physiology. Several polyphenolic substances have demonstrated beneficial results in various studies and are presently undergoing clinical investigation to treat neurological diseases (NDs). The objective of this review is to provide a comprehensive summary of the different aspects of the MAPK pathway involved in neurological conditions, along with an appraisal of the progress made in using polyphenols to regulate the MAPK signaling system to facilitate the management of NDs.