New drug discovery and development

da Silva, Manuele Figueiredo; Flor dos Santos, Ana Beatriz Souza; de Melo Batista, Vitoria; Rodrigues, Érica Erlanny da Silva; de Araújo-Júnior, João Xavier; da Silva-Júnior, Edeildo Ferreira

doi:10.1016/b978-0-323-91817-6.00017-6

Dosage Forms, Formulation Developments and Regulations 2024

DOI: 10.1016/b978-0-323-91817-6.00017-6

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New drug discovery and development

Manuele Figueiredo da Silva,

Ana Beatriz Souza Flor dos Santos,

Vitoria de Melo Batista

et al.

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2024

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Cited by 1 publication

References 225 publications

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In silico Assessment of Phytochemicals from Selected Plants as Prospective TGF‐β1 Inhibitors for Prostate Cancer Therapy

Ishabiyi,

Omotosho‐Sanni,

Baammi

et al. 2024

ChemistrySelect

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Transforming growth factor β1 (TGF‐β) is a cytokine with pleiotropic biological functions. Recently, its signaling pathway has been highlighted for its implicative paradoxical roles in prostate cancer (PCa). Suppressing downstream effects of this pathway by interfering with receptor complex formation through inhibition of the TGF‐β1 leads to its antitumor effects, illuminating the TGF‐β1 as a viable therapeutic target for PCa. Our compound library—established by a literature‐based approach that identified phytochemicals with published evidence against the TGF‐β1—was screened by employing molecular docking, density functional theory (DFT), and molecular dynamic (MD) simulations to identify TGF‐β1 inhibitors. Eight of the 24 phytochemicals docked from our compound library had a good binding affinity (ranging from −11.7 to −10 kcal/mol) to the TGF‐β1 (PDB: 1PY5). The phytochemicals displayed good stability and reactivity as revealed by the DFT analysis and a desirable pharmacokinetic profile. The top four phytochemical complexes with high binding energies maintained stability throughout the 100 ns simulation. Qualitative studies on the drug repurposing attributes of bisindolylmaleimide, flavopiridol, baicalin, and gefitinib as inhibitors of TGF‐β1 are recommended; most importantly, suggest further wet‐lab studies to corroborate these phytochemicals—SB 202190, SB 203580, silymarin, and cryptotanshinone—in TGF‐β1 targeted drug development.

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In silico Assessment of Phytochemicals from Selected Plants as Prospective TGF‐β1 Inhibitors for Prostate Cancer Therapy

Ishabiyi,

Omotosho‐Sanni,

Baammi

et al. 2024

ChemistrySelect

View full text Add to dashboard Cite

show abstract

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New drug discovery and development

Cited by 1 publication

References 225 publications

In silico Assessment of Phytochemicals from Selected Plants as Prospective TGF‐β1 Inhibitors for Prostate Cancer Therapy

In silico Assessment of Phytochemicals from Selected Plants as Prospective TGF‐β1 Inhibitors for Prostate Cancer Therapy

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