Analyzing the role of phytochemicals in targeting drug transporter protein ABCC6 using molecular docking and molecular dynamics simulations

Pandya, Heena; Patel, Chirag; Bhavsar, Mansi; Pandya, Pujan; Patel, Saumya; Rawal, Rakesh

doi:10.25004/ijpsdr.2020.120310

Cited by 5 publications

(4 citation statements)

References 39 publications

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“…In breast cancer cells, the overexpression of the ABCC6P1 pseudogene enhances drug resistance, likely through the activation of its ancestral gene, ABCC6 (Hashemi and Golalipour 2022 ). In another study, the efficacy of Subtrifloralactone G extracted from Deprea subtriflora in targeting ABCC6 was demonstrated, highlighting its promise as a therapeutic agent for drug-resistant triple-negative breast cancer (Pandya et al 2020 ). ABCC6 expression, enhanced by ID4 -mediated SOX2 induction, plays a pivotal role in imparting chemoresistance to GSCs, highlighting a key mechanism in glioma cell drug resistance (Jeon et al 2011 ).…”

Section: Discussionmentioning

confidence: 99%

The impact of MEIS1 TALE homeodomain transcription factor knockdown on glioma stem cell growth

Kim,

Batara,

Jeon

et al. 2024

Animal Cells and Systems

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Myeloid ecotropic virus insertion site 1 ( MEIS1 ) is a HOX co-factor necessary for organ development and normal hematopoiesis. Recently, MEIS1 has been linked to the development and progression of various cancers. However, its role in gliomagenesis particularly on glioma stem cells (GSCs) remains unclear. Here, we demonstrate that MEIS1 is highly upregulated in GSCs compared to normal, and glioma cells and to its differentiated counterparts. Inhibition of MEIS1 expression by shRNA significantly reduced GSC growth in both in vitro and in vivo experiments. On the other hand, integrated transcriptomics analyses of glioma datasets revealed that MEIS1 expression is correlated to cell cycle-related genes. Clinical data analysis revealed that MEIS1 expression is elevated in high-grade gliomas, and patients with high MEIS1 levels have poorer overall survival outcomes. The findings suggest that MEIS1 is a prognostic biomarker for glioma patients and a possible target for developing novel therapeutic strategies against GBM.

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Section: Discussionmentioning

confidence: 99%

The impact of MEIS1 TALE homeodomain transcription factor knockdown on glioma stem cell growth

Kim,

Batara,

Jeon

et al. 2024

Animal Cells and Systems

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“…The 1574 ligands were retrieved from Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target (NPACT) database (https://webs.iiitd.edu.in/raghava/npact/) 41,42 . NPACT focuses solely on anti-cancer natural chemicals found primarily in plants.…”

Section: Molecular Dockingmentioning

confidence: 99%

“…To perform protein-ligand binding site analysis, the discovery studio tool was utilised. The best 10 compounds with high binding energy obtained after molecular docking were then analysed for receptor-ligand bond interactions in Biovia Discovery Studio Visualiser 41 . The bond interactions studied included-van der Waals, conventional hydrogen bonds, carbon-hydrogen bonds, alkyl bonds, pialkyl bonds, unfavourable acceptor-acceptor, unfavourable donor-donor, pi-anion, pi-sigma, pi-sulphur as well as hydrogen donors and acceptors.…”

Section: Molecular Docking and Receptor-ligand Bond Interactions Anal...mentioning

confidence: 99%

Pelargonidin-3,5-diglucoside found in Pomegranate aril acts as a potent HIF-1α inhibitor in in-silico study

Joshi

Pandya²,

Balar

et al. 2023

Preprint

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Hypoxia-inducible factor 1 alpha (HIF-1α) is a transcription factor that regulates the transcription of over 100 genes involved in erythropoiesis, angiogenesis, autophagy, cell survival, and energy metabolism signalling; it appears to be a potential target in cancer therapy. The aim of this study was to identify natural compounds from Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target (NPACT) database with anticancer potential. Molecular docking of 1574 phytochemicals was carried out using Autodock Vina 1.1.2 using the site-specific docking method and the amino acid residue site was near Asn803 of HIF-1α. The protein-ligand complexes considered for molecular dynamics simulation were HIF1α- Bortezomib (as control), HIF 1α- Pelargonidin-3 ,5-diglucoside and HIF1α- (25S)-5-beta-spirostan-3-beta-ol-3-O-alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranoside. Furthermore, ADMET evaluation for the best ligands was carried out using the pkCSM ADMET server.

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“…When this ABCC6 is docked with phytochemical subtrifloralactone G, a withanolide isolated from Deprea subtriflora, shows the highest binding energy. Subtrifloralactone G through ADMET analysis was found to be useful for the treatment of cancer especially Triplenegative breast cancer (TNBC) (Pandya et al, 2020).…”

Section: Abcc6mentioning

confidence: 99%

Molecular Docking of Phytochemicals Against Breast Cancer: A Review

Divyalakshmi¹,

Thoppil²

2022

PLANT ARCHIVES

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There is a huge hike in the prevalence of cancer worldwide. Breast cancer is one of the widespread types of cancer and in terms of occurrence it has been ranked in the top first cancer types. Different cancer treatment methods cause high side effects in patients. A large number of isolated natural compounds have been reported to possess anticancer properties; the mechanisms of their action are not well understood. Different phytochemicals can be utilized for the treatment of breast cancer because of their wide safety nature and ability to target heterogeneous populations of cancer cells. Docking is a key tool in novel drug design and discovery. Inhibiting various receptors of breast cancer is an important therapeutic option. Protein target includes ERα, PR, EGFR, HER-2, etc. The 3D structures of these target proteins were obtained from the protein data bank. The complementarily of ligand and a protein target at the molecular level can be determined through In silico docking techniques. Protein-ligand docking concepts have applications such as structure-based drug design (SBDD), lead Optimization, evaluation of biochemical pathways and in De Novo drug design. Conclusion: In this review, an effort has been made to analyze the docking of potent phytochemicals against breast cancer target proteins.

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Analyzing the role of phytochemicals in targeting drug transporter protein ABCC6 using molecular docking and molecular dynamics simulations

Cited by 5 publications

References 39 publications

The impact of MEIS1 TALE homeodomain transcription factor knockdown on glioma stem cell growth

The impact of MEIS1 TALE homeodomain transcription factor knockdown on glioma stem cell growth

Pelargonidin-3,5-diglucoside found in Pomegranate aril acts as a potent HIF-1α inhibitor in in-silico study

Molecular Docking of Phytochemicals Against Breast Cancer: A Review

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