Abstract Lemongrass is regarded as a therapeutic plant has become familiar in Asia, treating various ailments. In this study, we evaluated the fatty acid content, screened bioactive organic compounds using GC-MS analysis, and assessed its antimicrobial properties. Initially, the fatty acid analysis showed an saturated fatty acids (91.91 g/100 g) and monounsaturated fatty acids (0.85 g/100 g). Followed by GC-FID-FAME analysis revealed the presence of 9 fatty acids among which eicosenoic acid and myristoleic acid were found in higher concentration. Meanwhile, lemongrass essential oil from both room temperature and refrigerated conditions sample retained higher percentage of bioactive organic compounds with averages of 95.03% and 96.05% respectively. GC-MS analysis screened more than 20 bioactive organic compounds from each sample. Further, with a relatively rich source of bioactive profile, it exhibits a potent antimicrobial effect with a higher zone of inhibition against E. coli, S. aureus, P. aeruginosa, and C. albicans with different levels of susceptibility. Consequently, the study performed ADMET and molecular docking analysis to display the possible mechanism by which the bioactive organic compounds are involved in the inhibition of the target protein, PtsZ, which is primarily responsible for the microbial cell division. The docking analyses displayed a strong affinity between PtsZ and chosen ligands such as geranial hept-5-en-2-one, citral, linalool, etc. These findings suggest that lemongrass essential oil with potential bioactive principle can be employed as an effective anti-microbial agent.

Keywords: Lemongrass essential oil, Fatty acids, Bioactive compounds, Antibacterial activity

Citation:  Al-Hinaai, A.S.A., Suleimani, R.K.A.A., Kindi, Z.I.A.A., Aal-Thani, G.S.S., Kabilan, S., Akkireddy, R., Angappan, R., and Thangaraj, P. 2026. Profiling of fatty acids and bioactive organic compounds from lemongrass essential oil and its in-vitro and in-silico antimicrobial potential. Natural and Life Sciences Communications. 25(3): e2026060.

Graphical Abstract:

INTRODUCTION

Mostly grown for their essential oils, Cymbopogon spp. are quick-growing plant species belonging to the Poaceae family of grasses.  Among the over 200 species of lemongrass, fragrant grasses are of significant commercial interest because of their numerous uses across the culinary, pharmaceutical, and cosmetic sectors. The plant spreads by producing thin, lanceolate leaves that seem to pop out of the ground without the need for a stem (Shah et al., 2011). The economy of lemongrass cultivation is expanding quickly. Despite being grown all over the world, Oman is home to a variety of plants with specific qualities, particularly in Jabal Akhdare mountain, where the climate is ideal for growing potential crops and herbs. Although the health benefits of lemongrass are well known worldwide, thorough research on the bioactive potential of lemongrass products grown in Oman is lacking. It's critical to comprehend the special qualities and possibilities of locally farmed lemongrass. Despite its established therapeutic advantages, lemongrass and its essential oil used in Omani traditional medicine or local healthcare procedures. Thus, recognising and highlighting its worth could advance knowledge of lemongrass in Oman, highlight its advantages, and possibly improve regional farming methods and financial prospects (Haneen et al., 2025).

Since more than 90% of its worldwide exports come from Cochin port in Kerala, India, lemongrass is also regarded as Cochin grass (Joy et al., 2006). The plant has nutrients, including vitamins A, C, E, folate, niacin, riboflavin, proteins, fats, antioxidant compounds, and minerals (N, P, K, S, Mg, Ca, Zn, Mn, Fe, and Cu) (Gaba et al., 2020). Lemongrass essential oil (LEO) and extract are effective against to pathogenic microbes because they contain antibacterial and antifungal agents that inhibit Gram-positive and Gram-negative bacterial and fungal species, including Escherichia coli, Klebsiella pneumoniae, Candida albicans, and Staphylococcus aureus with various susceptibility levels (Nayak et al., 2010; Farias et al., 2019; Wan et al., 2019; Lee et al., 2020; Silva et al., 2020; Harintharanon et al., 2023).

The goals of the current study are to determine the nutrient profile, especially the fatty acid content and to profile the bioactive organic compounds of LEO GC-FID-FAME and GC-MS analysis, evaluate antimicrobial activities, assess ADMET properties, and display their attraction to microbial target protein that is responsible for preventing the propagation of selected micro-organisms.

MATERIALS AND METHODS

Collection of sample

LEO samples were purchased from local market, Al Fawah Specialty Perfumes from Oman. After procuring, the samples were transferred to airtight glass containers and stored in dark and cool place for three days. The stored samples were subjected to intended experiments, fat-nutrient analysis using GC-FID, GC-MS analysis, refractive index assay, anti-microbial analyses, etc.   

Estimation of fatty acid composition of LEO

LEO was subjected to evaluate the composition of various fat components, total fat, total fatty acids, saturated fatty acids (SFA), monounsaturated fatty acids (MUFA), poly unsaturated fatty acids (PUFA), and trans fatty acids (Kostik et al., 2013).

Refractive index evaluation of LEO

The ratio of light speed in a vacuum to its speed via a medium is known as the refractive index (RI) determining with RM40, Refractometer, Mettler Toledo device (Riazi and Roomi, 2001).  A reference temperature of 20 ± 2°C was used to determine RI after a double prism was opened and a few drops of LEO were poured on it. The prism was routinely cleansed with a non-polar organic solvent and then dried with a clean tissue; the refractometer was cleaned by wiping off the oil with smooth tissue paper in between readings. Every RI measurement was carried out twice, and the control used for this assay was Milli-Q water.

Profiling of fatty acids from LEO using GC-FID-FAME analysis

The fatty acid composition of LEO was screened using GC-FID-FAME analysis (Samson and Ipeghan, 2020) with slight modification. With the Agilent: 7890-Jeol: Accu-TOF GCV system with a capillary column, GC-FID-FAME analysis was carried out.  Hydrogen was used as a carrier gas with a split ratio of 50 and a steady flow rate of 2 milliliters per minute. The oven was programmed as follows: 120°C (hold for 1.0 minutes), then 10°C to 175°C, (hold for 10 minutes), 5°C to 210°C (hold for 5 minutes), finally reach 230°C at 5°C and hold for 5 minutes. The fixed air and hydrogen fluxes were 300 ml/min and 30 ml/min, respectively. The temperature of the detector (FID) was 280°C, whereas the injector was 250°C. A 1μl injection volume was maintained. By using GC-FID analysis, the percentage compositions of different chemicals were determined. The RI in co-injection with standard compounds of fatty acid was used to identify the composition of LEO while also comparing the data from the MS literature. Lastly, using GC-FID peak regions without correction factors, the percentage (%) composition of each element of LEO samples was ascertained.

Profiling of bioactive organic compounds of LEO using GC-MS analysis

The bioactive compounds of LEO were screened using GC-MS analysis (Mirghani et al., 2012). A 20 mL reaction container with a screw cap was filled with 100 microliters of LEO. Hexane (10 mL) was added to this and thoroughly dissolved.  These were well combined with 100 microliters of 2 N potassium hydroxide in methanol. For 30 seconds, the tube was vortexed while it was securely closed.  After centrifuging the solution until a clear supernatant was obtained, it was transferred to an autosampler vial for GC-MS analysis.

A GC-MS system was used to analyze the organic components of LEO both qualitatively and quantitatively. Thermo Trace 1310 GC & ISQ 7000 MS, in combination with a TGWAXMS column (60m×0.32mm) mm ID, 1 µm) was used to look into potential volatile and semi-volatile chemicals in the oil. Using an (Thermo Triplus RSH), split injection was done automatically. The concentration of the sample solution used was 1 mg/ml. Helium, the carrier gas, has a purity of over 99.99%. The oil sample (1 mg/ml) was injected into the column at 1 ml/min of flow rate with 15 ml/min as total flow along with a linear velocity of 35.5 cm/sec, 11 units as a split ratio, and a purge flow of 3.5 ml/min. A temperature of 280°C was chosen for ion source and (250°C) for the contact. The solvent cut time was kept at 4.5 minutes by using the relative detector gain mode. The injection temperature and pressure in split injection mode were 240°C and 55 kPa, respectively. The initial temperature of the column oven was 50°C, and it was held there for 2 minutes.  It was then gradually raised to 180°C with 20 minutes hold time, and finally reached 240°C with a 20 minutes hold time at a rate of 20°C per minute.  The headspace incubation (Agitator) temperature was kept at 70°C and the incubation time was held for 20 minutes. The oil molecules were identified by comparing the patterns of the MS spectra of the bioactive organic compounds with the standard mass spectra from the provided Mass Spectra Database.

Antibacterial activity of LEO against potential bacteria and fungi

By employing the agar well diffusion model, antimicrobial potential of LEO was assessed. Nutrient agar medium and Malt extract agar (Oxoid, UK) were prepared following manufacturer's instructions. E. coli, P. aeruginosa, S. aureus, C. albicans cultures were smeared across the respective plates and incubated at 37°C for 24 hrs (Nisar, 2023). 50% and 100% of LEO samples were suspended with 10% dimethyl sulfoxide and filled in wells. To compare their efficiency, standard antimicrobial compounds such as amoxicillin/Fluconazole (125 mg/ml) were added to the respective microbial cultures and incubated. The resulting zone of inhibition formed around the wells were measured to ascertain the antibacterial efficacy of LEO (Al-Mariri et al., 2014).

In silico studies

Prediction of ADMET and drug likeness properties

The bioactive organic components of LEO were evaluated for drug-likeness, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity), and convenience of use as a treatment using the ADMETlab 2.0 web program (Xiong et al., 2021). Compounds that satisfied the Lipinski rule and ADMET requirements—which include neutral solubility, less hydrogen bond donors and acceptors, water solubility, less total polar surface atoms or topological polar surface area, and greater rotational bonds were evaluated using molecular docking to predict possible interactions with target proteins.

Molecular docking analysis and visualization

The several known mechanisms of action of antimicrobial medicines involve a multitude of biomolecular targets (Yasir et al., 2018). Our study focused on the mechanisms of action of filamenting temperature-sensitive mutant Z (FtsZ), a target protein crucial for microbial cell division by acting as a scaffold protein that initiates the development of the division machinery (Roy et al., 2018). The selected ligands of LEO can disrupt FtsZ under in silico molecular docking calculations, which is crucial to validate their potency against the growth of following bacteria and fungi: E. coli, S. aureus, P. aeruginosa and C. albicans.

Preparation of protein structure

The RCSB Protein Data Bank (PDB ID: 6UNX) provided the 3D crystallographic structure of the FtsZ protein at a resolution of 1.40 Å.  Inhibitors and redundant water molecules were among the complex elements of protein structure that were expelled.  The polar hydrogen and Kollaman charges were added to the retrieved protein using Discovery Studio 2017 R2.

Preparation of ligand structure

The PubChem database (https://pubchem.ncbi.nlm.nih.gov) provided the three-dimensional crystallographic structures of a few chosen GC-MS screened chemicals in .sdf format.  The ligand structures were subjected to an energy minimization process based on the mmff94 force field in order to maximize the low-energy conformer of the ligands.  After bond ordering was established, a docking experiment was conducted on the energy-minimized ligands.

Molecular docking and visualization of ligand-protein complexes

The FtsZ crystal protein was molecularly docked using PyRx 0.8 (AutoDock Vina).  First, the energy-minimized three-dimensional structures of ligands and target proteins were converted to PDBQT format. The molecules were docked in a covered grid-box using a rigid docking method – the Lamarckian Genetic Algorithm. The binding affinities and binding mechanism were ascertained using AutoDock Vina.  FtsZ-ligand interaction was demonstrated using Discovery Studio 2017 R2 software, which included binding site identification, H-bond attractions with amino acid residues, binding force, distance and angles (Dinesh et al., 2020).

RESULTS

Fatty acid composition of LEO

The fat composition analysis of LEO was found to have a total of 99.90 g of fat content, in which 13.85 g of SFA and 80.12 g of MFA (Table 1). Whereas polyunsaturated and trans fatty acids were not found and total fatty acid content was estimated to be 94.78 g.

Table 1: Estimation of fatty acid content composition of lemongrass essential oil.

Profiling of fatty acid composition of LEO

GD-FID-FAME profiling identified various fatty acids in the LEO. 9 fatty acids were identified: butyric acid, undecanoic acid, myristoleic acid, pentadecanoic acid, palmitic acid, palmitoleic acid, stearic acid, linolenic acid and eicosenoic acid (Figure 1 and Table 2). Among these, eicosenoic acid and myristoleic acid with peak area percentage of 60.15 and 20.78 respectively.

Figure 1. GC-FID-FAME Chromatogram of fatty acids from lemongrass essential oil. Room temperature(A) and refrigerated conditions sample(B).

Table 2. GC-FID-FAME Spectral analysis of fatty acids of Lemongrass essential oil.

Profiling of bioactive organic compounds of LEO

Storage of LEO sample at room temperature

GC-MS profiling of LEO sample maintained under room temperature during first day, identified various bioactive organic compounds (Figure 2 and Tables 3). Totally 20 active compounds were screened and ß-myrcene prominently present. A two-day sample contain 23 active compounds were screened and ß-myrcene prominently present (Figure 3 and Table 4). And 22 active compounds were screened in third-day sample (Figure 4 and Table 5).

Figure 2. GC-MS Chromatogram of bioactive organic compounds of Lemongrass essential oil from room temperature – first day.

Table 3. GC-MS Spectral analysis of bioactive organic compounds in Lemongrass essential oil from room temperature – first day.

Figure 3. GC-MS Chromatogram of bioactive organic compounds of Lemongrass essential oil from room temperature - second day.

Table 4. GC-MS Spectral analysis of bioactive organic compounds in Lemongrass essential oil from room temperature –second day.

Figure 4. GC-MS Chromatogram of bioactive organic compounds of Lemongrass essential oil from room temperature – third day.

Table 5. GC-MS Spectral analysis of bioactive organic compounds in Lemongrass essential oil from room temperature – third day.

Storage of LEO sample at refrigeration

One day refrigerated LEO sample GC-MS profiling identified 24 bioactive compounds (Figure 5, and Table 6). A two-day sample shown 23 bioactive organic compounds (Figure 6, and Table 7). And 29 compounds present in third-day sample (Figure 7, and Table 8).

Figure 5. GC-MS Chromatogram of bioactive organic compounds of Lemongrass essential oil from refrigerated temperature – first day.

Table 6. GC-MS Spectral analysis of bioactive organic compounds in Lemongrass essential oil from refrigerated temperature – first day.

Figure 6. GC-MS Chromatogram of bioactive organic compounds of Lemongrass essential oil from refrigerated temperature – second day.

Table 7. GC-MS Spectral analysis of bioactive organic compounds in Lemongrass essential oil from refrigerated temperature – second day.

Figure 7. GC-MS Chromatogram of bioactive organic compounds of Lemongrass essential oil from refrigerated temperature – third day.

Table 8. GC-MS Spectral analysis of bioactive organic compounds in Lemongrass essential oil from refrigerated temperature – third day.

GC-MS profiling data shown the major peaks of various bioactive organic compounds of LEO sample maintained under both conditions were compared for higher concentration (Table 9). First-day room temperature sample have higher retention area (97.9%) as compared to the two-day (95.8%) and third-day (94.45%). Whereas, from refrigerated conditions, first-day exhibited higher retention area percentage with 98.08% when compared to the two-day (95.8%) and third-day (94.45%). Among these two categories, LEO samples under refrigerated conditions retained higher percentage of bioactive compounds than room temperature counterparts.

Table 9. Comparative analysis of major peaks of bioactive organic compounds of lemongrass essential oil samples.

The refractive index of LEO's revealed that they were ranging from 1.4890 to 1.4891. When compared to the corresponding refractive index values, the brix (Bx) value was found to be 79.34 Bx, which remained constant (Table 10).

Table 10. Refractive Index (RI) and Brix values of lemongrass essential oil.

Antibacterial activity of LEO against potential bacteria and fungi

The antimicrobial activity of LEO in two different concentrations: 50% and 100% (Table 11). Treatment with 100% form ZOI from 27.6 mm to no growth (complete inhibition) as shown in Figure 8. (E. Coli - 21.6 mm; S. aureus - 25.8 mm; P. aeruginosa - 16 mm; C. albicans - no growth). Whereas 50% showed lower ZOI shown, E. Coli - 20.2 mm; S. aureus - 23.3 nm; P. aeruginosa - 15.1 mm; C. albicans - no growth.

Figure 8. Agar well diffusion assay. A) E. coli, B) P. aeruginosa, C) S. aureus, D) C. albicans. Sample 1: 50% Lemongrass, Sample 2: 100% lemongrass, Sample 3: Amoxicillin (125mg/mL), Sample 4: DMSO (negative control).

Table 11. Antimicrobial potential of lemongrass essential oil against selected microbes in agar well diffusion model.

Note: NG= No growth found due to high inhibition by the lemongrass essential oil.

In-silico studies

ADMET and drug likeliness properties

The analysis of ADMET properties of LEO is listed in the Table 12. Among the above compounds, citral, epoxymyrcene, geranial Hept-5-en-2-one, linalool, and bicyclopropyl-2-octanoic acid have better ADMET and Drug likeliness properties with lesser toxicity, better absorption, moderate to better rate of distribution, metabolism, and excretion, and suitable TPSA, log S, log P, and rotatable bond numbers.

Table 12. ADMET properties of bioactive organic compounds from lemongrass essential oil.

Note:  Abs. – Absorption, BBB perm. – Blood–Brain Barrier permeability, Metab. – Metabolism, Excre. – Excretion, Toxic. – Toxicity, TPSA (Ų) – Topological Polar Surface Area (square angstroms), MW – Molecular Weight, log P – Logarithm of the partition coefficient (octanol/water), log S – Logarithm of aqueous solubility, HBA – Hydrogen Bond Acceptors, HBD – Hydrogen Bond Donors, RB – Rotatable Bonds

Molecular docking analysis of bioactive organic compounds of LEO with PtsZ protein

The grid-box based docking results visualized under Discovery Studio showed their interaction sites, binding mode, binding distance, and angles of the ligand-protein complex (Figure 9A-9E). Among the chosen ligands from LEO, Geranial Hept-5-en-2-one was effectively interact with target protein, FtsZ with a binding energy of -6.1 Kcal/mol with 29 amino acid residues. Citral and Linalool compounds interacted with PtsZ protein with -5.3 Kcal/mol with respectively 28 and 35 amino acids. Whereas, Epoxymyrcene and Bicyclopropyl-2-octanoic acid binding with -4.9 and -5.2 Kcal/mol energy with target protein PtsZ, with 22 and 34 amino acid residues.

Most of the interacting amino acid residues were conserved throughout all ligand–protein complexes (Table 13). A major binding interface was formed by Gly19–Gly22, Asn24, Ala25, Gly103–Gly109, Thr132, Lys133, Pro134, Glu138, Arg142, Asn165, Glu178, Leu179, Phe182, Ala185, Asn186, Leu189, which pointed to the stability of the binding pocket. In addition, certain ligands interactions, unique to their individual binding strength. Geranial Hept-5-en-2-one engaged Phe135 and Ala101, and Linalool from its baseline, formed additional contacts with Ala72, Asp45, Thr65, and Gly183. And bicyclopropyl-2-octanoic acid specific interactions with Thr110, Asp180, and Gly23.

Figure 9. Molecular docking visualization of protein-ligands complexes of bioactive compounds of lemongrass essential oil. Citral–PtsZ complex (A), Epoxymyrcene–PtsZ complex(B), Geranial Hept-5-en-2-one –PtsZ complex (C), Linalool–PtsZ complex(D), Bicyclopropyl-2-octanoic acid–PtsZ (E).

Table 13. Prediction of binding energy and interacting amino acids of the ligands of lemongrass essential oil.

DISCUSSION

Fatty acids represent a critical category of fat nutrients essential for maintaining overall human health and well-being. Fatty acids existed in various forms based on their chemical existence – SFA, MUFA, PUFA, and trans fatty acids (Pidigam et al., 2024). In order to explore the fat nutrients in the LEO, the present study has estimated the amount of SFA, MFA, PFA, and TFA. LEO contained SFA, MFA and total fatty acid, same levels are observed on other plant-based vegetable oils (Jain et al., 2020).

The RI of LEO was determined to assess its physicochemical characteristics and overall purity. The measured RI values indicating high consistency among the samples. RI defined as the ratio of the speed of light in vacuum to its speed in a given medium, is commonly used as an indicator of composition and quality in essential oils (Nayak et al., 2016). The uniform RI values suggest compositional stability of the analyzed samples. The soluble solid content expressed as degree Bx, typically used to estimate total soluble solids in liquid systems, it reflects the relative concentration of dissolved constituents. The observed Bx value was consistent with the refractive index measurements, further supporting the high concentration of soluble components in LEO. Moreover, these values are comparable to those reported for other edible plant-based oils (Martín-Torres et al., 2023), indicating that LEO possesses a substantial amount of soluble bioactive constituents.

GC-FID-FAME analysis of LEO from the present study revealed a total of 9 different fatty acids including butyric acid, undecanoic acid, myristoleic acid, pentadecanoic acid, palmitic acid, palmitoleic acid, stearic acid, linolenic acid, and eicosenoic acid. Among these, eicosenoic acid and myristoleic acid were found to be significantly present, indicating that LEO is composed of fatty acids like various other vegetable oils claiming numerous health benefits (Jain et al., 2020). Screen the bioactive inorganic compounds from LEO samples were maintained under room temperature and refrigerated conditions, subjected to the GC-MS analysis to find out the composition pattern in bioactive organic compounds. This shows that first-day room temperature sample have retention area (97.9%) among its group, while refrigerated sample exhibited higher retention area (98.08%). Refrigerated conditions retained a higher percentage of bioactive organic compounds with 96.05% of average against 95.03% of average by room temperature, indicating that maintaining under room temperature can retain bioactive organic compounds to a greater extent. Moreover, the bioactive organic compounds that were screened from LEO hold numerous health benefits including antioxidant, anti-inflammatory, anti-microbial, anti-diabetic, anti-carcinogenic, etc. (Khongkhunthian et al., 2009; Farré et al., 2017; Pereira et al., 2018; Malti et al., 2019; Salehi et al., 2019; Surendran et al., 2021; Gutiérrez et al., 2023; Kumar et al., 2024).

The highest percentage was found for myrcene, Hept-5-en-2-one <6-methyl> (methyl-heptanone), cis-verbenol, and limonene. Among these, β-Myrcene is a pleasant-smelling compound, belong to olefinic, acyclic unsubstituted monoterpene which occurs in the essential oils of plants such as hops, cannabis, lemongrass, verbena, citrus fruits (Guenther et al., 1949; Simonsen et al., 1947; Madyastha and Srivatsan, 1987; Cesta et al., 2013; FDA, 2020). Myrcene is reported for various biological activities include analgesic, sedative, antidiabetic, antioxidant, anti-inflammatory, antibacterial, and anticancer effects (Rao et al., 1990; Gurgel et al., 2002; Inoue et al., 2004; Ojeda-Sana et al., 2013; Rufino et al., 2015; Bhai et al., 2020). Additional studies implicated the cytotoxic effect of β-myrcene against a cancer cells, such as breast carcinoma, colon adenocarcinoma, leukaemia cells, and other tumour cell lines (Okamura et al., 1993; Saleh et al., 1998; Silva et al., 2007; Ferraz et al., 2013; Bhai et al., 2020). Similarly, 6-Methyl-5-hepten-2-one is an unsaturated ketone with a citrus-like fruity odor. It is a volatile oil component of citronella, lemongrass, and palmarosa oils used in the fragrance and flavor industries, as well as in the synthesis of vitamin A, vitamin E, and vitamin K1 (Chemical book, 2024).

The LEO shown antimicrobial activity against E. coli and P. aeruginosa, S. aureus and C. albicans. The highest inhibition in the fungal cultures where it completely inhibited their growth. And it controlled the growth of the different bacterial pathogens showing more antimicrobial activity against gram-positive bacteria compared to gram-negative bacteria. Its bioactive organic compounds have shown success against a variety of human-based potential fungal and Gram-positive and Gram-negative bacterial species in earlier studies that tested the antibacterial activity (Naik et al., 2010; Singh et al., 2011; Adukwu et al., 2012; Chiamenti et al., 2019; Gao et al., 2020; Mukarram et al., 2021).

The ADMET properties of the LEO bioactive compounds that were screened, total of 20 compounds were shown to meet the ADMET necessities with improved gastrointestinal absorption rate, improved metabolic rate with sensible clearance while circumventing swift degradation, high BBB permeability, improved renal clearance, and low toxicity for safe drug development. Additionally, they had more rotational bonds for increased flexibility and possible binding interactions, fewer hydrogen bond donors and acceptors for enhanced permeability, lower topological polar surface area for improved oral bioavailability, and aquatic and fat solubility and better absorbency for improved oral administration. The compounds with highest qualities were then further vetted and put through molecular docking to see if they might interact with a particular target protein, FtsZ to validate anti-microbial effects. According to docking analysis, Geranial Hept-5-en-2-one from hexane extract had effectually interacted with target protein, PtsZ with minimized binding energy with 29 amino acid residues, followed by Citral and Linalool compounds interacted with PtsZ protein with minimized binding energy with about 28 and 35 amino acids. Whereas, epoxymyrcene and bicyclopropyl-2-octanoic acid exhibited their binding with target protein PtsZ, with 22 and 34 amino acid residues respectively, indicating that the bioactive organic compounds of LEO can interfere with the process of cell division, which would regulate the growth of numerous possible bacterial and fungal species. The current study's results are consistent with earlier research that found that inhibition of the PtsZ protein by a comparable range of minimized binding energy supported the mitigation of a number of Gram-positive and Gram-negative bacterial and fungal species (Yamamoto et al., 2020; Alotaibi et al., 2023).

CONCLUSION

Natural products from plant origins have been utilized to treat a variety of illnesses. This study revealed the presence of quality fatty acids and bioactive organic compounds with a literature record of various pharmacological properties including antioxidant, anti-inflammatory, anti-microbial, anti-diabetic, anti-carcinogenic, etc. In addition, the LEO found to exert a significant anti-microbial property against a series of Gram-positive and Gram-negative bacterial and fungal species and the same proved with molecular docking experiments, which established a solid interface between the bioactive compounds of LEO with the target protein, PtsZ. Although many of its bioactive compounds have been reported as antibacterial agents, more work is needed to understand how they act, their safety, and their effectiveness against resistant pathogens. Exploring proper formulations and delivery methods will also be important for developing LEO as a potential therapeutic agent.

ACKNOWLEDGEMENT

The authors are thankful to Al Fawah Specialty Perfumes for providing the original lemongrass oil from their production. The authors Pratheep Thangaraj are grateful to the DBT Star College Scheme, Department of Biotechnology, Ministry of Science and Technology, Govt. of India, New Delhi for research infrastructure support.

AUTHOR CONTRIBUTIONS

Amal Sulaiman Abdullah Al-Hinaai and Rajaa Khalfan Abdullah Al Suleimani: Conceptualization, Methodology, Software (Equal); Zulfa Idris Abdulrahman Al Kindi and Ghanim Salim Said Aal-Thani: Data Curation, Writing- Original Draft Preparation (Equal); Senthilkumar Kabilan and Ravi Akkireddy: Visualization, Investigation (Equal); Rameshkumar Angappan and Pratheep Thangaraj: Writing- Reviewing and Editing (Equal).

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