PMID- 36770981
OWN - NLM
STAT- MEDLINE
DCOM- 20230214
LR  - 20230214
IS  - 1420-3049 (Electronic)
IS  - 1420-3049 (Linking)
VI  - 28
IP  - 3
DP  - 2023 Jan 30
TI  - Evaluation of the Antioxidant Properties of Carvacrol as a Prospective 
      Replacement for Crude Essential Oils and Synthetic Antioxidants in Food Storage.
LID - 10.3390/molecules28031315 [doi]
LID - 1315
AB  - The phenolic structural analogues of synthetic antioxidants such as butylated 
      hydroxytoluene (BHT) in essential oils have been reported to exhibit antioxidant 
      properties. Additionally, their lipophilicity makes them suitable for use in 
      lipid-rich foods. This study evaluated the antioxidant capacity of carvacrol, a 
      monoterpenoid antioxidant compound in the Monodora myristica (Gaertn.) seed 
      essential oil, compared to the seed essential oil and BHT. In vitro studies 
      (ferric reducing antioxidant power (FRAP), metal chelating activity (MCA), and 
      nitric oxide scavenging activity (NOSA)) were conducted to ascertain if the 
      antioxidant capacity of carvacrol was comparable to that of the seed essential 
      oil. The potential binding affinity and molecular interactions between carvacrol 
      and lipoxygenase (LOX) and its homologous model were investigated in silico. The 
      molecular docking was performed using Autodock Vina, and the best poses were 
      subjected to molecular dynamics simulation. The IC(50) for MCA and NOSA were: 
      carvacrol 50.29 microL/mL, seed essential oil (SEO) 71.06 microL/mL; and carvacrol 127.61 
      microL/mL, SEO 165.18 microL/mL, respectively. The LOX model was Ramachandran favoured 
      (97.75%) and the overall quality factor in the ERRAT plot was 95.392. The results 
      of the molecular docking and molecular dynamics simulations revealed that 
      lipoxygenase has a higher affinity (-22.79 kcal/mol) for carvacrol compared to 
      BHT. In the LOX-BHT and LOX-carvacrol complexes, the root-mean-square deviation 
      (RMSD), root-mean-square fluctuation (RMSF), and the radius of gyration (RoG) 
      were not significantly different, indicating similar molecular interactions. The 
      results obtained from this study suggest that carvacrol exhibits an antioxidant 
      capacity that may be explored as an alternative for crude essential oils and 
      synthetic compounds during the storage of lipid-rich foods.
FAU - Ebhohimen, Israel Ehizuelen
AU  - Ebhohimen IE
AUID- ORCID: 0000-0002-0672-5155
AD  - Department of Biochemistry, Ambrose Alli University, Ekpoma 310006, Nigeria.
FAU - Okolie, Ngozi P
AU  - Okolie NP
AD  - Department of Biochemistry, University of Benin, Benin City 300213, Nigeria.
FAU - Okpeku, Moses
AU  - Okpeku M
AUID- ORCID: 0000-0002-8337-6294
AD  - Discipline of Genetics, School of Life Sciences, University of KwaZulu-Natal, 
      Durban 4041, South Africa.
FAU - Unweator, Mfon
AU  - Unweator M
AD  - Department of Chemical Sciences, Glorious Vision University, Ogwa 310107, 
      Nigeria.
FAU - Adeleke, Victoria T
AU  - Adeleke VT
AUID- ORCID: 0000-0002-4495-0644
AD  - Department of Chemical Engineering, Mangosuthu University of Technology, Umlazi 
      4031, South Africa.
FAU - Edemhanria, Lawrence
AU  - Edemhanria L
AUID- ORCID: 0000-0002-6034-3780
AD  - Department of Chemical Sciences, Glorious Vision University, Ogwa 310107, 
      Nigeria.
LA  - eng
PT  - Journal Article
DEP - 20230130
PL  - Switzerland
TA  - Molecules
JT  - Molecules (Basel, Switzerland)
JID - 100964009
RN  - 0 (Antioxidants)
RN  - 9B1J4V995Q (carvacrol)
RN  - 0 (Oils, Volatile)
RN  - 0 (Chelating Agents)
RN  - EC 1.13.11.- (Lipoxygenases)
SB  - IM
MH  - *Antioxidants/chemistry
MH  - Food Storage/methods
MH  - *Oils, Volatile/pharmacology/chemistry
MH  - Molecular Docking Simulation
MH  - Prospective Studies
MH  - Chelating Agents
MH  - Lipoxygenases
PMC - PMC9921622
OTO - NOTNLM
OT  - antioxidant
OT  - butylated hydroxytoluene
OT  - carvacrol
OT  - lipoxygenase
OT  - molecular docking
OT  - molecular dynamics simulation
COIS- The authors declare no conflict of interest.
EDAT- 2023/02/12 06:00
MHDA- 2023/02/15 06:00
PMCR- 2023/01/30
CRDT- 2023/02/11 01:35
PHST- 2023/01/02 00:00 [received]
PHST- 2023/01/25 00:00 [revised]
PHST- 2023/01/26 00:00 [accepted]
PHST- 2023/02/11 01:35 [entrez]
PHST- 2023/02/12 06:00 [pubmed]
PHST- 2023/02/15 06:00 [medline]
PHST- 2023/01/30 00:00 [pmc-release]
AID - molecules28031315 [pii]
AID - molecules-28-01315 [pii]
AID - 10.3390/molecules28031315 [doi]
PST - epublish
SO  - Molecules. 2023 Jan 30;28(3):1315. doi: 10.3390/molecules28031315.