Using CADD tools to inhibit the overexpressed genes FAP, FN1, and MMP1 by repurposing ginsenoside C and Rg1 as a treatment for oral cancer

Abouelwafa, Manal; Ibrahim, Tamer M.; El-Hadidi, Mohamed S.; Mahnashi, Mater H.; Owaidah, Amani Y.; Saeedi, Nizar H.; Attia, Hany G.; Georrge, John J.; Mostafa, Amany

doi:10.3389/fmolb.2023.1248885

Cited by 1 publication

(2 citation statements)

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“…Understanding the precise role of TGFBR2 in cervical carcinogenesis is critical for developing targeted therapies that can harness its potential as a therapeutic target [10] . In recent years, advancements in computational chemistry and molecular biology have enabled the identification and design of potential therapeutic agents that target specific cellular pathways [11] . Plant‐based ligands, derived from natural sources, have gained attention due to their potential as novel anti‐cancer agents [12] .…”

Section: Introductionmentioning

confidence: 99%

“…[10] In recent years, advancements in computational chemistry and molecular biology have enabled the identification and design of potential therapeutic agents that target specific cellular pathways. [11] Plant-based ligands, derived from natural sources, have gained attention due to their potential as novel anti-cancer agents. [12] Molecular docking, a computational technique, allows for the prediction of ligand-receptor interactions, aiding in the identification of potential drug candidates.…”

Section: Introductionmentioning

confidence: 99%

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Identification of Phytochemical Inhibitors Targeting VEGFA and TGFBR2 of Cervical Cancer: Insights from Virtual Screening, ADMET and DFT Studies

Juneja,

Chakraborty,

Kapadiya

et al. 2024

ChemistrySelect

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The vascular endothelial growth factor A (VEGFA) and Transforming Growth Factor Beta type II receptor (TGFBR2) serves as a promising candidate in the treatment of cervical cancer, playing a crucial role in angiogenesis and tumorigenesis. Its involvement in cervical cancer has been well documented. The pursuit of phytochemical inhibitors to counteract the cancer promoting effects of VEGFA and TGFBR2 has gained considerable momentum as very few drugs are available. In this study, we employed computational techniques to identify potential VEGFA and TGFBR2 inhibitors from 101 phytochemicals. The Spirosolane, Withaferin A & Silybin B for VEGFA and Ginkgetin, Hesperedin for TGFBR2 were identified as promising candidates as indicated by their favorable docking scores and robust energy profiles. Furthermore, Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profile indicating that Spirosolane and Ginkgetin exhibit favorable drug‐like properties and medicinal chemistry characteristics, suggesting their potential as novel drug candidates. The Density Functional Theory (DFT) studies revealed that these compounds exhibited the highest electrophilicity index for occupied molecular orbitals, basicity, and dipole moment, all contributing to their stability and strong binding affinity at the active site. To advance this line of research, additional experimental validation is warranted to facilitate the development of highly selective and effective VEGFA and TGFBR2 inhibitors.

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Section: Introductionmentioning

confidence: 99%