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001-es BibID:	BIBFORM119100
035-os BibID:	(Scopus)85184938880 (WoS)001133023800001
Első szerző:	Arda, Adzani Gaisani
Cím:	Activity of propolis compounds as potential MMP1 and MMP2 inhibitors by in silico studies in wound healing application / Adzani Gaisani Arda, Putri Hawa Syaifie, Donny Ramadhan, Muhammad Miftah Jauhar, Dwi Wahyu Nugroho, Nofa Mardia Ningsih Kaswati, Alfian Noviyanto, Mega Safihtri, Nurul Taufiqu Rochman, Dimas Andrianto, Etik Mardliyati
Dátum:	2024
ISSN:	0719-4250
Megjegyzések:	Context: Matrix metalloproteinases (MMPs) play a critical role in wound healing, with higher levels seen in chronic wounds, delaying healing. Since ancient times, propolis has been widely used for traditional wound healing. However, there is still limited research on MMP1 and MMP12. Aims: To evaluate new candidates of propolis compounds for targeting MMP1 and MMP12 using in silico studies supported by experimental screening using LC-MS/MS quadrupole-time of flight (QTOF). Methods: Compounds in propolis were screened using LC-MS/MS QTOF. The 3D structure of all compounds in propolis and protein targets was prepared in Autodock and Biovia Discovery Studio. The molecular docking of all compounds in propolis was carried out using Autodock on PyRx 0.9. Drug-likeness and ADMET analysis of selected compounds in propolis with the lowest affinity were observed. Lastly, molecular dynamic simulations of the best compounds in propolis were conducted using the GROMACS 2020 package. Results: Eleven flavonoid and phenolic compounds were identified in propolis using LC-MS/MS QTOF analysis. Molecular docking simulations showed that licoflavone A and pinostrobin exhibited the lowest binding affinity to MMP1 and MMP12, respectively. Molecular dynamic simulations revealed that licoflavone A formed a more stabilized complex with MMP1, while pinostrobin formed a more stabilized complex with MMP12 than the native ligand. Conclusions: This study revealed new candidates for MMP1 and MMP12 inhibitors from propolis compounds that can enhance wound healing. It is hoped that the evidence gathered in this study provides crucial new information in exploring new wound-healing medications.
Tárgyszavak:	Orvostudományok Klinikai orvostudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk matrix metalloproteinases molecular docking simulation molecular dynamics simulation propolis wound healing
Megjelenés:	Journal of Pharmacy & Pharmacognosy Research. - 12 : 2 (2024), p. 264-285. -
További szerzők:	Syaifie, Putri Hawa Ramadhan, Donny Jauhar, Muhammad Miftah Nugroho, Dwi Wahyu Kaswati, Nofa Mardia Ningsih Noviyanto, Alfian Safihtri, Mega Rochman, Nurul Taufiqu Andrianto, Dimas Mardliyati, Etik
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