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<p>Ozonized oils represent an excellent alternative as a food additive or for management of illness problems. Presently the mustard oil was ozonized and their chemical profile was estimated via GC-MS with evaluating biological activities. Differs in the chemical constituents were observed between non-ozonized mustard oil (NOMO) and ozonized mustard oil (OMO). Growth of <i>E. faecalis</i>,<i> S. aureus</i>,<i> K. pneumoniae</i>,<i> S. typhi</i>, and <i>C. albicans</i> was suppressed by OMO with higher inhibition zones 26.33 ± 1, 24.23 ± 1, 21.50 ± 2, 18.21 ± 1, and 26.50 ± 1&#xa0;mm than NOMO (22.50 ± 1, 21.33 ± 2, 19.25 ± 1, 16.50 ± 2, and 26.00 ± 1&#xa0;mm, respectively. Moreover, the MIC and MBC of OMO were less than that of NOMO against tested microorganisms. Time-kill kinetics cleared that OMO was more active than NOMO, where the tested bacteria except <i>S. typhi</i> were totally inhibited using OMO but not using NOMO at 150&#xa0;min. the hemolytic caused by tested bacteria was minimized by high level employing OMO compared to NOMO. Best anti-inflammatory potential was associated OMO with IC<sub>50</sub> 16.59 ± 0.7 and 22.91 ± 1.4&#xa0;µg/mL, for COX-1 and COX-2 inhibition, while NOMO exhibited 18.68 ± 0.61 and 30.67 ± 1.0&#xa0;µg/mL for COX-1 and COX-2 inhibition, respectively. DPPH scavenging documented the antioxidant activity of OMO (IC<sub>50</sub> 50.75 ± 1.25&#xa0;µg/mL) and NOMO (75.52 ± 1.66&#xa0;µg/mL) seeming the effective of OMO. This study investigates the molecular docking of n-propyl-11-octadecenoate and 9-octadecenoic acid (z) ethyl ester (main detected compounds in mustard oil) against the structure of <i>E. faecalis</i> (PDB ID: 3UDI) using the Molecular Operating Environment (MOE) software. Both ligands exhibited favorable docking scores, with 9-octadecenoic acid (z) ethyl ester showing stronger binding affinity (-10.0629&#xa0;kcal/mol) compared to n-propyl-11-octadecenoate (-7.25862 to -7.61897&#xa0;kcal/mol). Key interactions, including hydrogen bonds with residues ASN 489 (A) and GLY 709 (A), were identified, highlighting their potential as inhibitors targeting <i>E. faecalis</i>.</p>

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Assessment of mustard oil and its ozonated form for their antimicrobial potency and their antioxidant and anti-inflammatory potential with molecular docking study

  • 期刊论文

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  • 发表日期：

    2025年11月18日

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  • Aisha M. H. Al-Rajhi,
  • Sulaiman A. Alsalamah,
  • Abadi M. Mashlawi,
  • Mohamed M. Alawlaqi,
  • Tarek M. Abdelghany

摘要

Ozonized oils represent an excellent alternative as a food additive or for management of illness problems. Presently the mustard oil was ozonized and their chemical profile was estimated via GC-MS with evaluating biological activities. Differs in the chemical constituents were observed between non-ozonized mustard oil (NOMO) and ozonized mustard oil (OMO). Growth of E. faecalis, S. aureus, K. pneumoniae, S. typhi, and C. albicans was suppressed by OMO with higher inhibition zones 26.33 ± 1, 24.23 ± 1, 21.50 ± 2, 18.21 ± 1, and 26.50 ± 1 mm than NOMO (22.50 ± 1, 21.33 ± 2, 19.25 ± 1, 16.50 ± 2, and 26.00 ± 1 mm, respectively. Moreover, the MIC and MBC of OMO were less than that of NOMO against tested microorganisms. Time-kill kinetics cleared that OMO was more active than NOMO, where the tested bacteria except S. typhi were totally inhibited using OMO but not using NOMO at 150 min. the hemolytic caused by tested bacteria was minimized by high level employing OMO compared to NOMO. Best anti-inflammatory potential was associated OMO with IC50 16.59 ± 0.7 and 22.91 ± 1.4 µg/mL, for COX-1 and COX-2 inhibition, while NOMO exhibited 18.68 ± 0.61 and 30.67 ± 1.0 µg/mL for COX-1 and COX-2 inhibition, respectively. DPPH scavenging documented the antioxidant activity of OMO (IC50 50.75 ± 1.25 µg/mL) and NOMO (75.52 ± 1.66 µg/mL) seeming the effective of OMO. This study investigates the molecular docking of n-propyl-11-octadecenoate and 9-octadecenoic acid (z) ethyl ester (main detected compounds in mustard oil) against the structure of E. faecalis (PDB ID: 3UDI) using the Molecular Operating Environment (MOE) software. Both ligands exhibited favorable docking scores, with 9-octadecenoic acid (z) ethyl ester showing stronger binding affinity (-10.0629 kcal/mol) compared to n-propyl-11-octadecenoate (-7.25862 to -7.61897 kcal/mol). Key interactions, including hydrogen bonds with residues ASN 489 (A) and GLY 709 (A), were identified, highlighting their potential as inhibitors targeting E. faecalis.