A green one-pot synthetic protocol of hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one derivatives: molecular docking, ADMET, anticancer and antimicrobial studies

Trivedi, Harsh D; Patel, Bonny Y.; Hadiyal, Sanjay D.; Italiya, Gopal; Ramalingam, Prasanna Srinivasan

doi:10.1007/s11030-023-10712-9

Mol Divers

2023

DOI: 10.1007/s11030-023-10712-9

|View full text |Cite

A green one-pot synthetic protocol of hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one derivatives: molecular docking, ADMET, anticancer and antimicrobial studies

Harsh D Trivedi

Bonny Y. Patel

Sanjay D. Hadiyal

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2023

2024

Publication Types

Select...

Article5

Relationship

Self Cite0

Independent5

Authors

Journals

Cited by 5 publications

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Targeting Yes‐Associated Protein (YAP) in Breast Cancer: In Silico Molecular Dynamics, Luminescence‐Based In Vitro, and In Vivo Validation of Rauvolfia tetraphylla‐Derived Inhibitors

Balavaishnavi,

Kamaraj,

Nithya

et al. 2024

Luminescence

View full text Add to dashboard Cite

The study aims to elucidate the pharmacological mechanism of Rauvolfia tetraphylla against breast cancer through a comprehensive, multi‐faceted approach. This includes molecular docking, molecular dynamics, and experimental validation. Initial screening via ADME analysis and network pharmacology identified key compounds and potential targets. Protein–protein interaction (PPI) network analysis pinpointed Yes‐associated protein‐1 (YAP) as a crucial target. Molecular docking revealed that three compounds—ajmaline, reserpine, and serpentine—exhibited strong binding affinities with YAP, with scores of −6.5 to −6.7 kcal/mol. Molecular dynamics simulations were conducted to assess the stability of these interactions further. Experimental validation showed R. tetraphylla inhibited breast cancer cell proliferation, with an IC50 of 348.69 μg/mL, while demonstrating cytoprotective effects on Vero cells (IC50: 1056.23 μg/mL). Migration assays indicated an 88.5% reduction in cell migration, and increased ROS levels signaled elevated stress in cancer cells. Apoptosis was confirmed by AO/EtBr staining. In vivo validation in a DMBA‐induced mouse model confirmed significant tumor growth inhibition, supported by changes in YAP expression and histopathological analysis. These findings highlight R. tetraphylla as a promising therapeutic candidate against breast cancer, offering insights into its mechanisms and potential for future drug development and clinical applications.

show abstract

Targeting Yes‐Associated Protein (YAP) in Breast Cancer: In Silico Molecular Dynamics, Luminescence‐Based In Vitro, and In Vivo Validation of Rauvolfia tetraphylla‐Derived Inhibitors

Balavaishnavi,

Kamaraj,

Nithya

et al. 2024

Luminescence

View full text Add to dashboard Cite

show abstract

Synthesis of 8-methyl-2-phenylquinazolin-4(3H)-ones derived Schiff's bases: Spectroscopic properties, SAR, docking approaches and their anticancer and antimicrobial activity

Ramani,

Patel,

Italiya

et al. 2024

Journal of Molecular Structure

View full text Add to dashboard Cite

Non-nucleophilic base promoted synthesis of azo-linked oxazolone-pyrazole hybrids: Antimicrobial, antitubercular, anticancer evaluations and in-silico modeling insights

Patel,

Joshi,

Subramanian

et al. 2024

Results in Chemistry

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

A green one-pot synthetic protocol of hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one derivatives: molecular docking, ADMET, anticancer and antimicrobial studies

Cited by 5 publications

References 38 publications

Targeting Yes‐Associated Protein (YAP) in Breast Cancer: In Silico Molecular Dynamics, Luminescence‐Based In Vitro, and In Vivo Validation of Rauvolfia tetraphylla‐Derived Inhibitors

Targeting Yes‐Associated Protein (YAP) in Breast Cancer: In Silico Molecular Dynamics, Luminescence‐Based In Vitro, and In Vivo Validation of Rauvolfia tetraphylla‐Derived Inhibitors

Synthesis of 8-methyl-2-phenylquinazolin-4(3H)-ones derived Schiff's bases: Spectroscopic properties, SAR, docking approaches and their anticancer and antimicrobial activity

Non-nucleophilic base promoted synthesis of azo-linked oxazolone-pyrazole hybrids: Antimicrobial, antitubercular, anticancer evaluations and in-silico modeling insights

Contact Info

Product

Resources

About