Molecular docking analysis and evaluation of the antibacterial and antioxidant activities of the constituents of Ocimum cufodontii

Abstract

Ocimum cufodontii ((Lanza) A.J.Paton) has been traditionally used in Ethiopia against bacteria. The extracts of the leaves and roots of O. cufodontii after silica gel column chromatography furnished compounds 1–5, compounds 3 and 4 are new natural products. The oil from the hydro-distillation of the leaves, after analyzed with GC–MS, has led to the identification of β-caryophyllene as a principal component, suggesting the essential oil as medicine and spices to enhance the taste of food. The constituents of O. cufodontii were assessed for their antibacterial activity against E. coli, K. pneumonia, S. typhymurium and S. aureus. The best activity was displayed against S. aureus by the hexane extract of the roots, compound 4, and the essential oil with an inhibition zone of 17, 15, and 19 mm, respectively. Molecular docking analysis revealed that compound 1 has better docking efficiency and forms hydrophobic interactions with five amino acids (ARG192, PHE196, GLU185, GLU193, and LYS189). This suggests that the compounds may act as potential inhibitors of DNA gyrase. The constituents were also assessed for their antioxidant activities using DPPH, ferric thicyanate and ferric reducing power assay. The hexane extracts of the roots inhibited the DPPH radical and peroxide formation by 90.5 and 83%, respectively, suggesting the potential of the extract as an antioxidant. Furthermore, the hexane extract of the roots of O. cufodontii exhibited the maximum reducing power compared with the EtOAc and methanol extracts. Hence, the activity displayed herein indicated as the plant has great potential as a remedy for diseases caused by bacteria and radicals.

In Silico Study for Algerian Essential Oils as Antimicrobial Agents against Multidrug-Resistant Bacteria Isolated from Pus Samples

“…The compounds displayed binding energy ranging from −4.5 to −6.3 kcal/mol for thymol, one of the major constituents in T. vulgaris EO ( Table 5 ). The extract components of Ocimum cufodontii used traditionally in Ethiopia as an antibacterial agent shown a comparable binding affinity toward DNA gyrase (−6.1 to −6.9 kcal/mol), which is in line with the results of the present study [ 47 ]. The inhibition of dihydrofolic acid-formation affects DNA synthesis.…”

Antimicrobial Potential of Essential Oils from Aromatic Plant Ocimum sp.; A Comparative Biochemical Profiling and In-Silico Analysis

“…Besides, if not effective these phytoconstituents can also be utilized as new antimicrobial agents. In a recent study, Aliye et al (2021) [61] did a molecular docking analysis on phytoconstituents from essential oil extracted from the leaves and roots of Ocimum cufodontii, which is an important plant in Ethiopia due to its pharmacological role. The phytoconstituents revealed from GC-MS were examined insilico (molecular docking) with DNA-Gyrase, an important bacterial enzyme.…”

Biflavonoids from the roots of Rhus ruspolii and evaluations of their antioxidant activities

“…This scavenging activity was also confirmed by the IC50 values of the compounds. The IC50 values were found to be 10.80, 26.03, 7.90 and 8.40 μg/mL for compounds 2-5, respectively compared with IC50 value for ascorbic acid was 9.90 μg/mL [24]. As displayed in the (Table 2) compound 4 exhibited the strongest activity for the DPPH radical scavenging activity [25], followed by compound 5.…”