Integrative chemical profiling combined with molecular docking, molecular dynamics simulations, ADMET, and DFT analysis reveal the anti-infective and antioxidant potential of Pulicaria incisa (Lam.) DC. essential oil supported by experimental validation

Mejdi Snoussi, Emira Noumi, Qusai Alsenani, Mohamed Khitouni, Waleed Barrak Alshammari, Mamdouh Alshammari, Mohd Adnan, Mitesh Patel, Ozgur Ceylan, Karim Hosni, Adel Kadri

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DOI: 10.1007/s10822-026-00918-y
Published: 2026-08-26
Container: Journal of Computer-Aided Molecular Design
Publisher: Springer Science and Business Media LLC
Open access: unknown

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Cite this work

BibTeX

@article{allodium:10.1007/s10822-026-00918-y,
  title = {Integrative chemical profiling combined with molecular docking, molecular dynamics simulations, ADMET, and DFT analysis reveal the anti-infective and antioxidant potential of Pulicaria incisa (Lam.) DC. essential oil supported by experimental validation},
  author = {Mejdi Snoussi and Emira Noumi and Qusai Alsenani and Mohamed Khitouni and Waleed Barrak Alshammari and Mamdouh Alshammari and Mohd Adnan and Mitesh Patel and Ozgur Ceylan and Karim Hosni and Adel Kadri},
  year = {2026},
  journal = {Journal of Computer-Aided Molecular Design},
  doi = {10.1007/s10822-026-00918-y},
  url = {https://doi.org/10.1007/s10822-026-00918-y}
}

RIS

TY  - JOUR
TI  - Integrative chemical profiling combined with molecular docking, molecular dynamics simulations, ADMET, and DFT analysis reveal the anti-infective and antioxidant potential of Pulicaria incisa (Lam.) DC. essential oil supported by experimental validation
AU  - Mejdi Snoussi
AU  - Emira Noumi
AU  - Qusai Alsenani
AU  - Mohamed Khitouni
AU  - Waleed Barrak Alshammari
AU  - Mamdouh Alshammari
AU  - Mohd Adnan
AU  - Mitesh Patel
AU  - Ozgur Ceylan
AU  - Karim Hosni
AU  - Adel Kadri
PY  - 2026
JO  - Journal of Computer-Aided Molecular Design
DO  - 10.1007/s10822-026-00918-y
UR  - https://doi.org/10.1007/s10822-026-00918-y
ER  -

APA

Snoussi, M., Noumi, E., Alsenani, Q., Khitouni, M., Alshammari, W. B., Alshammari, M., Adnan, M., Patel, M., Ceylan, O., Hosni, K., & Kadri, A. (2026). Integrative chemical profiling combined with molecular docking, molecular dynamics simulations, ADMET, and DFT analysis reveal the anti-infective and antioxidant potential of Pulicaria incisa (Lam.) DC. essential oil supported by experimental validation. Journal of Computer-Aided Molecular Design. https://doi.org/10.1007/s10822-026-00918-y

Source records

crossref · retrieved 2026-09-26T00:37:20.485Z