Browsing by Author "Shamsi, Anas"

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    Effect of pH on the structure and stability of irisin, a multifunctional protein: Multispectroscopic and molecular dynamics simulation approach
    (Elsevier, 2021-12) Waseema, Rashid; Shamsi, Anas; Shahbaz, Mohd
    Irisin is a potential therapeutic agent to prevent or treat various metabolic-related disorders and neurodegenerative diseases viz. Alzheimer’s disease (AD). In this study, we have employed a multispectroscopic approach to elucidate the structural and conformational changes in the irisin at varying pH (pH 2.0 to 12.0). The spectroscopic measurements revealed that irisin maintains its structure (both secondary and tertiary) in the alkaline pH range, with minimal structural changes observed across it. However, secondary and tertiary structural alterations were evident across the acidic pH range. CD spectroscopy suggested a gain of the secondary structure in the acidic pH range, implying that irisin is more stable at acidic pH, with maximum stability and compactness observed at pH 4.0. In vitro observations were further validated by in silico studies. Molecular dynamics simulation also suggested that irisin assumes higher stability in the conformational space at pH 4.0 and 6.0 than the rest of the system. This study can serve as a platform to delineate the enhanced functionality of irisin at lower pH that can be implicated in developing therapies for metabolic disorders, including diabetes and obesity
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    Ellagic acid controls cell proliferation and induces apoptosis in breast cancer cells via inhibition of cyclin-dependent kinase 6
    (Multidisciplinary Digital Publishing Institute (MDPI), 2020) Yousuf, Mohd; Shamsi, Anas; Haque, Qazi Mohd Rizwanul
    Cyclin-Dependent Kinase 6 (CDK6) plays an important role in cancer progression, and thus, it is considered as an attractive drug target in anticancer therapeutics. This study presents an evaluation of dietary phytochemicals, capsaicin, tocopherol, rosmarinic acid, ursolic acid, ellagic acid (EA), limonene, caffeic acid, and ferulic acid for their potential to inhibit the activity of CDK6. Molecular docking and fluorescence binding studies revealed appreciable binding affinities of these compounds to the CDK6. Among them, EA shows the highest binding affinity for CDK6, and thus a molecular dynamics simulation study of 200 ns was performed to get deeper insights into the binding mechanism and stability of the CDK6-EA complex