Homology Modeling, Screening, and Identification of Potential FOXO6 Inhibitors Curtail Gastric Cancer Progression: an In Silico Drug Repurposing Approach

Poleboyina, Sneha Malleswari; Poleboyina, Pavan Kumar; Pawar, Sunil; Guntuku, Girijasankar

doi:10.1007/s12010-023-04490-1

Cited by 1 publication

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“…Its relatively low cost and user-friendly nature have made it increasingly popular among academic groups. The concept of molecular docking was first defined in 1982 by Kuntz et al Since then, it has become the central concept in structure-based virtual screening [22,23]. In our study, we utilized several Bioinformatics tools, including NCBI GEO datasets, GEPIA database, and UALCAN cancer database.…”

Section: Introductionmentioning

confidence: 99%

Natural Plant Compounds as ANGPTL2 Inhibitors in Glioblastoma: An Integrated Bioinformatics and Molecular Docking Analysis

POLEBOYINA,

Poleboyina,

Pawar

2023

Preprint

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Glioblastoma is a primary brain tumor notorious for its extreme aggressiveness and inevitability of recurrence, resulting in a dire prognosis. Angiopoietin-like proteins comprise eight glycoproteins that are secreted and share structural similarities with angiopoietin family proteins. The researchers discovered that the expression of ANGPTL2 is significantly elevated in GBM tumors and that this elevation correlates with the proliferation and dissemination of glioma cells. In drug discovery, Natural plant compounds derived from plants have shown properties that can inhibit the activity of cancer cells. These compounds are capable of inhibiting cancer cell proliferation and promoting apoptosis. In our study, we conducted an integrated bioinformatics analysis to investigate the role of ANGPTL2 in GBM. We utilized natural plant compound inhibitors to identify the plausible inhibitor targeting ANGPTL2. Due to the unavailability of the 3D structure of ANGPTL2 in the Protein Data Bank, we utilized homology modeling using I-TASSER to create a 3D protein model of ANGPTL2. Molecular docking studies were conducted and the highest-scoring ligand was identified. Multiple parameters were utilized in the analysis of protein-ligand interactions. According to our findings, 22-epicalamistrin is a promising potential ANGPTL2 inhibitor for reducing ANGPTL2 expression and halting the progression of Gliomas.

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Section: Introductionmentioning

confidence: 99%