MOLECULAR DYNAMICS AND DOCKING INVESTIGATIONS OF SEVERAL ZOANTHAMINE- TYPE MARINE ALKALOIDS AS MATRIX METALOPROTEINASE-1 INHIBITORS

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Farrokhnia Maryam; MAHNAM KARIM

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Journal: Iranian Journal of Pharmaceutical Research Year:2017 | Volume:16 | Issue:1 Page(s): 173-186

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Title

MOLECULAR DYNAMICS AND DOCKING INVESTIGATIONS OF SEVERAL ZOANTHAMINE- TYPE MARINE ALKALOIDS AS MATRIX METALOPROTEINASE-1 INHIBITORS

Author(s)

Farrokhnia Maryam | MAHNAM KARIM | Issue Writer Certificate

Keywords

MATRIX METALOPROTEINASE-1

ZOANTHAMINE ALKALOID CLASS

DOCKING

MOLECULAR DYNAMICS SIMULATION

MM-PB/ GBSA

Abstract

Zoanthamine-type alkaloids display a wide spectrum of biological effects. This study aimed to examine the inhibitory effects of norzoanthamine and its ten homologues of zoanthamine class on human fibroblast collagenase by modeling a three- dimensional structure of the ligands at collagenase using energy minimization, DOCKING, MOLECULAR DYNAMICS SIMULATION and MM-PB/GBSA binding free energy calculations. The results showed that zoanthamide, zooxathellamine and enol-iminium form of norzoanthamine, with lower binding free energies than other compounds, are potent inhibitors of collagenase. However, the enol- iminium form of norzoanthamine showed a more inhibitory activity against collagenase than its keto form. This suggests that it can be used for treatment of many diseases such as osteoporosis, autoimmune diseases, and cancer. Zinc-binding residues such as His 118, His 122 and His 128 for hydrogen bonds and Leu 81, Tyr 110, Val 115, Leu 126, Pro 138, Ser 139 for hydrophobic interactions should be considered for designing an inhibitor for collagenase. Our theoretical results and MM/GBSA binding free energy calculations are consistent with experimental studies.

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APA: Copy

Farrokhnia, Maryam, & MAHNAM, KARIM. (2017). MOLECULAR DYNAMICS AND DOCKING INVESTIGATIONS OF SEVERAL ZOANTHAMINE- TYPE MARINE ALKALOIDS AS MATRIX METALOPROTEINASE-1 INHIBITORS. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), 16(1), 173-186. SID. https://sid.ir/paper/288839/en

Vancouver: Copy

Farrokhnia Maryam, MAHNAM KARIM. MOLECULAR DYNAMICS AND DOCKING INVESTIGATIONS OF SEVERAL ZOANTHAMINE- TYPE MARINE ALKALOIDS AS MATRIX METALOPROTEINASE-1 INHIBITORS. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR)[Internet]. 2017;16(1):173-186. Available from: https://sid.ir/paper/288839/en

IEEE: Copy

Maryam Farrokhnia, and KARIM MAHNAM, “MOLECULAR DYNAMICS AND DOCKING INVESTIGATIONS OF SEVERAL ZOANTHAMINE- TYPE MARINE ALKALOIDS AS MATRIX METALOPROTEINASE-1 INHIBITORS,” IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), vol. 16, no. 1, pp. 173–186, 2017, [Online]. Available: https://sid.ir/paper/288839/en

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