What question did this study set out to answer?

To identify and validate candidate lead compounds from the ZINC chemical database that act as natural agonists of the STING protein for potential cancer therapeutics.

May 23, 2019PLoS ONEOpen Access

Computational study on new natural compound agonists of stimulator of interferon genes (STING)

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Authors

SZSheng ZhongSun Yat-sen University WLWeihang LiSouth China Agricultural University YBYang BaiInner Mongolia Agricultural University

Discussion

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Implication

Preclinical study reveals novel natural STING agonists suppress tumor growth in animal models, highlighting viable leads for cancer immunotherapy.

Key Points

To identify and validate candidate lead compounds from the ZINC chemical database that act as natural agonists of the STING protein for potential cancer therapeutics.
Screened the ZINC15 natural compound library using Libdock structure-based virtual screening, followed by ADME and toxicity profiling.
Conducted molecular docking and molecular dynamics simulations to evaluate STING dimer binding affinity and structural complex stability relative to amidobenzimidazole (ABZI).
Evaluated the in vivo antitumor efficacy of top candidate compounds in animal tumor models.
Identified three axisymmetric natural compounds (ZINC000015149223, ZINC000011616633, and ZINC000001577210) that bind STING dimers with favorable interaction energy.
Compounds demonstrated lower predicted Ames mutagenicity, lower rodent carcinogenicity, no developmental toxicity, and compatibility with cytochrome P450 2D6.
Dynamic simulations showed higher complex potential energy stability than ABZI, and in vivo animal testing confirmed significant tumor growth suppression.

Cite This Study

Zhong et al. (2019) studied this question.

synapsesocial.com/papers/6ab07e5ecc04aabdee19e2fa https://doi.org/10.1371/journal.pone.0216678

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May 23, 2019PLoS ONEOpen Access

Computational study on new natural compound agonists of stimulator of interferon genes (STING)

View Full Paper

Ask AI

Bookmark

Authors

SZSheng ZhongSun Yat-sen University WLWeihang LiSouth China Agricultural University YBYang BaiInner Mongolia Agricultural University

Discussion

Member takes

Implication

Preclinical study reveals novel natural STING agonists suppress tumor growth in animal models, highlighting viable leads for cancer immunotherapy.

Key Points

To identify and validate candidate lead compounds from the ZINC chemical database that act as natural agonists of the STING protein for potential cancer therapeutics.
Screened the ZINC15 natural compound library using Libdock structure-based virtual screening, followed by ADME and toxicity profiling.
Conducted molecular docking and molecular dynamics simulations to evaluate STING dimer binding affinity and structural complex stability relative to amidobenzimidazole (ABZI).
Evaluated the in vivo antitumor efficacy of top candidate compounds in animal tumor models.
Identified three axisymmetric natural compounds (ZINC000015149223, ZINC000011616633, and ZINC000001577210) that bind STING dimers with favorable interaction energy.
Compounds demonstrated lower predicted Ames mutagenicity, lower rodent carcinogenicity, no developmental toxicity, and compatibility with cytochrome P450 2D6.
Dynamic simulations showed higher complex potential energy stability than ABZI, and in vivo animal testing confirmed significant tumor growth suppression.

Cite This Study

Zhong et al. (2019) studied this question.

synapsesocial.com/papers/6ab07e5ecc04aabdee19e2fa https://doi.org/10.1371/journal.pone.0216678

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