TY - JOUR ID - 135900 TI - In silico Study of Some Natural Anthraquinones on Matrix Metalloproteinase Inhibition JO - Research Journal of Pharmacognosy JA - RJP LA - en SN - 2345-4458 AU - Taherkhani, Amir AU - Moradkhani, Shirin AU - Orangi, Athena AU - Jalalvand, Alireza AU - Khamverdi*, Zahra AD - Research Center for Molecular Medicine, Hamadan University of Medical Sciences, Hamadan, Iran. AD - Department of Pharmacognosy, School of Pharmacy, Medicinal Plants and Natural Product Research Center, Hamadan University of Medical Sciences, Hamadan, Iran. AD - Dental Research Center, Department of Restorative Dentistry, Dental School, Hamadan University of Medical Sciences, Hamadan, Iran. AD - Department of Influenza and Other Respiratory Viruses, Pasteur Institute of Iran, Tehran, Iran. Y1 - 2021 PY - 2021 VL - 8 IS - 4 SP - 37 EP - 51 KW - Anthraquinones KW - cancer KW - matrix metalloproteinase-13 KW - MMP inhibitor KW - Molecular docking DO - 10.22127/rjp.2021.288366.1705 N2 - Background and objectives: Matrix metalloproteinase-13 (MMP-13) is a proteolytic enzyme playing an important role in the activation of the MMP cascade, which seems to be vital in both bone metabolism and homeostasis. However, the up-regulation of MMP-13 is involved in developing several human disorders such as aggressive tumors, tooth decay, rheumatoid arthritis, osteoarthritis, skin ageing, and Alzheimer's disease. We performed a molecular docking analysis to discover the potential MMP-13 inhibitors in a total of 21 anthraquinone derivatives. Methods: The binding affinity of the tested compounds to the MMP-13 catalytic site was estimated by the Autodock 4.0 software. Moreover, the stability of the docked pose of the top-ranked compounds were examined using molecular dynamics simulations. Results: Pulmatin, sennidin A, emodin-8-glucoside, emodin, rhodoptilometrin, chrysophanol, knipholone, sennidin B, aloe emodin 8-glucoside, and aloe-emodin demonstrated considerable binding affinity to the MMP-13 active site. However, the molecular dynamics simulations showed that the docked poses of sennidin A and sennidin B were not considerably stable. Conclusion: The present study suggested that pulmatin, emodin-8-glucoside, emodin, rhodoptilometrin, chrysophanol, knipholone, aloe emodin 8-glucoside, and aloe-emodin may be considered as drug candidates for therapeutic applications in many human diseases. However, the validation of this finding is needed in the future. UR - https://www.rjpharmacognosy.ir/article_135900.html L1 - https://www.rjpharmacognosy.ir/article_135900_2443166e7219a261f7d8c529936ea219.pdf ER -