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In this study, four common bivalves (including Meretrix lusoria (clam), Anadara subcrenata (ark clam), Crassostrea gigas (oyster), and Perna viridi (green mussels)), which are more popularly consumed were collected from a fishery market in Phu Yen, Central Vietnam to investigate the occurrence of microplastics (MPs) in their tissues. Samples weretreated with a KOH solution of 10 % for 48 hours and incubated at 40 °C. The base-sample ratio was 10:1 v:w (i.e 10 mL of 10 % KOH solution per 1.0 gram of a tissue sample). The treatment followed by sodium iodide-based extraction was set as the protocol for the separation of MPs from biological materials. The number of MP items determined in clam, ark clam, oyster, and green mussels registered by weight and individual were 0.3 ± 0.1, 0.2 ± 0.2, 0.3 ± 0.1, and 0.5 ± 0.3(item/g-ww), and 1,4 ± 0.8, 1.5 ± 1.4, 3.0 ± 2.4, 2.3 ± 1.2 (items/individual), respectively. Fiber is the common shape (69-92% of total items), followed by fragment. Furthermore, Polyethylene terephthalate was confirmed as the polymer of the common fiber MPs found in collected samples. As the first investigation on MPs in bivalve tissue from Phu Yen, Central Vietnam, this study indicated that a relatively high level of MPs was found in the commercial bivalves collected from fishery market of Central Vietnam, warning a potentially high risk of human consuming bivalves as daily food is posed. Keywords: microplastics, bivalves, Phu Yen, Central Vietnam. Classification numbers: 3.2.1, 3.6.1.

Developing low-cost and highly effective adsorbent materials to decolorate wastewater is still challenging in the industry.

Antioxidant and UV absorption activities of three marine product originated - aaptamine derivatives including piperidine[3,2-b]demethyl(oxy)aaptamine (C1), 9-amino-2-ethoxy-8-methoxy-3H-benzo[de][1,6]naphthyridine-3-one (C2), and 2-(sec-butyl)-7,8-dimethoxybenzo[de]imidazo[4,5,1-ij][1,6]-naphthyridin-10(9H)-one (C3) were theoretically studied by density functional theory (DFT). Direct antioxidant activities of C1–C3 were firstly evaluated via their intrinsic thermochemical properties and radical scavenging activity of the potential antioxidants with the HOO●/HO● radicals via four mechanisms, including: hydrogen atom transfer (HAT), single electron transfer (SET), proton loss (PL) and radical adduct formation (RAF). Kinetic calculation reveals that HOO● scavenging in water is occurred via HAT mechanism with C1 (kapp, 7.13x106 M-1 s-1) while RAF is more dominant with C2 (kapp, 1.40x105 M-1 s-1) and C3 (kapp, 2.90x105 M-1 s-1). Antioxidant activity of aaptamine derivatives can be classified as C1 > C3 > C2. Indirect antioxidant properties based on Cu(I) and Cu(II) ions chelating activity were also investigated in aqueous phase. All three studied compounds show spontaneous and favorable Cu(I) ion chelating activity with DG0 being -15.4, -13.7, and -15.7 kcal.mol-1, whereas DG0 for Cu(II) chelation are -10.4, -10.8, and -2.2 kcal.mol-1 for C1, C2 and C3, respectively. In addition, all compounds show UVA and UVB absorption; in which the excitations are determined mostly as π-π* transition. Overall, the results suggest the potential applications of the aaptamines in pharmaceutics and cosmetics, i.e. as sunscreen and antioxidant ingredient.

Preventing the biological activity of SARS-CoV-2 main protease using natural compounds is of great interest. In this context, using a combination of AutoDock Vina and fast pulling of ligand simulations, eleven marine fungi compounds were identified that probably play as highly potent inhibitors for preventing viral replication. In particular, four compounds including M15 (3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone), M8 (wailupemycins H), M11 (cottoquinazolines B), and M9 (wailupemycins I) adopted the predicted ligand-binding free energy of −9.87, −9.82, −9.62, and −9.35 kcal mol−1, respectively, whereas the other adopted predicted ligand-binding free energies in the range from −8.54 to −8.94 kcal mol−1. The results were obtained using a combination of Vina and FPL simulations. Notably, although, AutoDock4 adopted higher accurate results in comparison with Vina, Vina is proven to be a more suitable technique for rapidly screening ligand-binding affinity with a large database of compounds since it requires much smaller computing resources. Furthermore, FPL is better than Vina to classify inhibitors upon ROC-AUC analysis.

The spread of severe acute respiratory syndrome coronavirus 2 novel coronavirus (SARS-CoV-2) worldwide has caused the coronavirus disease 2019 (COVID-19) pandemic. A hundred million people were infected, resulting in several millions of death worldwide. In order to prevent viral replication, scientists have been aiming to prevent the biological activity of the SARS-CoV-2 main protease (3CL pro or Mpro). In this work, we demonstrate that using a reasonable combination of deep-learning calculations and atomistic simulations could lead to a new approach for developing SARS-CoV-2 main protease (Mpro) inhibitors. Initially, the binding affinities of the natural compounds to SARS-CoV-2 Mpro were estimated via atomistic simulations. The compound tomatine, thevetine, and tribuloside could bind to SARS-CoV-2 Mpro with nanomolar/high-nanomolar affinities. Secondly, the deep-learning (DL) calculations were performed to chemically alter the top-lead natural compounds to improve ligand-binding affinity. The obtained results were then validated by free energy calculations using atomistic simulations. The outcome of the research will probably boost COVID-19 therapy.

SARS-CoV-2 rapidly infects millions of people worldwide since December 2019. There is still no effective treatment for the virus, resulting in the death of more than one million of patients. Inhibiting the activity of SARS-CoV-2 main protease (Mpro), 3C-like protease (3CLP), is able to block the viral replication and proliferation. Although the dimer was shown to be the biologically active form of the SARS-CoV-2 Mpro, in this context, our study has revealed that in silico screening for inhibitors of SARS-CoV-2 Mpro can be reliably done using the monomeric structure of the receptor. Docking and fast pulling of ligand (FPL) simulations for both monomeric and dimeric forms correlate well with the corresponding experimental binding affinity data of 30 compounds. In particular, the correlation coefficients between computational and experimental binding free energy of the monomeric SARS-CoV-2 Mpro are approximately similar to the dimeric target. Moreover, the correlation coefficient between the rupture forces to binding free energy are roughly the same. Furthermore, the correlation coefficient between calculated metrics of the monomeric and dimeric SARS-CoV-2 Mpro is R = 0.74. Our study results show that it is possible to speed up computer-aided drug design for SARS-CoV-2 Mpro by focusing on the monomeric form instead of the larger dimeric one.

Artepillin C (AC) is a natural prenylated phenolic compound present in propolis produced by honey bees in Brazil, which was reported to exhibit a variety of biological activities. In the present study we report a systematic thermodynamic and kinetic investigation on the hydroperoxyl (HOO˙) scavenging activity and mechanism of AC using DFT calculations. Different reaction mechanisms have been investigated at all the possible active sites of AC in the gas phase and in physiological environments. Based on the results, AC is predicted to exhibit excellent HOO˙ radical scavenging in aqueous solution with koverall = 7.44 × 107 M−1 s−1. Its activity is significantly lower in the gas phase and lipid environment. Single electron transfer was found to be the main antiradical mechanism in the aqueous solution at pH = 7.4, dominated by the dianion state of AC. The overall rate coefficient of HOO˙ radical scavenging of AC in water is about 572 times higher than that of Trolox. This suggests that AC is a potent HOO˙ radical scavenger in water.

Oxoberberine (OB, 2,10-dihydroxy-3,9-dimethoxy-8-oxo-protoberberine, artathomsonine), which was isolated from Artabotrys thomsonii, was shown to exhibit potent antioxidant activity in vitro, however that is the only reported evidence of the radical scavenging activity of this compound thus far. In the present study, thermodynamic and kinetic calculations were used to determine the free radical scavenging activity of OB against a range of biologically important species, under physiological conditions. In the first part the activity is calculated against the HOO˙ radical that is both biologically important and a reference radical for comparison. It was found that OB has high antiradical capacity against HOO˙ in both lipid medium and water at physiological pH with k overall = 1.33 × 105 and 1.73 × 106 M-1 s-1, respectively. The formal hydrogen transfer mechanism defined the activity in nonpolar environments, whereas in the aqueous solution the single electron transfer competes with the hydrogen transfer pathway. The results showed that, in lipid medium, the HOO˙ trapping capability of OB is better than typical antioxidants such as Trolox, BHT, resveratrol and ascorbic acid. Similarly, the activity of OB in water at pH 7.4 is roughly 19 and 7 times faster than those of Trolox and BHT, respectively, but slightly lower than the activities of resveratrol or ascorbic acid. In the second part, it was found that OB also exhibits high activity against other typical free radicals such as CH3O˙, CH3OO˙, CCl3OO˙, NO2, SO4˙-, DPPH and ABTS˙+ with k f ranging from 2.03 × 105 to 5.74 × 107 M-1 s-1. Hence, it is concluded that OB is a promising radical scavenger in the physiological environment.

Chemical composition and bioactivities including bacterial and fungal resistance of the essential oils extracted from leaves of Piper betle L. (T) and Cleistocalyx operculatus L. (V) and aerial parts of Ageratum conyzoides L. (H) were investigated. The components presenting in the essential oils of the natural sources were analysized by a gas chromatography–mass spectrometry. Molecular docking simulation was utilised to support an antimicrobial mechanism of the essential oil compounds on Candida albicans fungus and Streptococcus pyogenes bacteria. This was based on the inhibition of the extracted compounds onto the microbial proteins, i.e. 4ESW and P0C0C7, respectively. There are 32 compounds identified in total in the three essential oils. The most effective inhibitors are the following: (i) chavicol acetate (T3), eugenol acetate (T11) and eugenol (T4) found in Piper betle L.; (ii) precocene II (H10) and precocene I (H6) found in Ageratum conyzoides L.; and (iii) caryophyllene oxide (V15) and cis-Lanceol (V19) found in Cleistocalyx operculatus L.. The overall antifungal and antibacterial capability of the investigated essential oils given indirect justification via their average inhabitability towards the two proteins accords with the order Piper betle L. Ageratum conyzoides L. Cleistocalyx operculatus L.. The results suggest these as promising natural sources for antimicrobial remedies.

Accurately predicting the stability constant ( ) of the Cu2+ complex with organic fluorescent ligands provides an important basis to design molecular fluorescent sensors for selective detection of Cu2+. With appropriate reference complexes, the calculated stability constants are in good agreement with experimental values. The values of the predicted stability constants of Cu2+ complexes with Calcein blue (H3Cb) and FluoZin-1 (H2Fz) are 13.33 (exp. 14.27) and 6.59 (exp. 6.01), respectively. More importantly, the results could be applied to the investigation of complexes.

The noble metal-based nanoparticles (NPs) have been considered as potential antimicrobial agents because of their good antibacterial and antifungal activities as well as biocompatible nature. In this study, we have introduced a simple and fast route to synthesize silver, gold, and silver-gold bimetallic NP-decorated dextran. The as-synthesized noble metal-based NPs with spherical geometry showed high dispersity in dextran. The antibacterial and antifungal of obtained nanomaterials were tested with Xanthomonas oryzae pv. oryzae (Xoo) bacteria and Magnaporthe grisea (M. grisea) fungi. The silver NPs and bimetallic NPs with high silver content in dextran exhibited excellent activity to inhibited the growth of the bacteria and fungi, whereas the gold/dextran has weak antimicrobial effects. The antibacterial and antifungal properties of silver-gold bimetallic NPs in dextran biopolymer can be tuned according to the content of silver in the bimetallic NPs. The obtained nanomaterials could open an entry to a new class of antibiotics.

Mactanamide (MA) is a diketopiperazine isolated from marine fungi of the genus Aspergillus. This compound is known as a natural antioxidant from experimental studies, yet this activity has not been successfully modeled thus far. In this work, the hydroperoxyl radical scavenging activity of MA was evaluated in the gas phase and physiological environments by thermodynamic and kinetic calculations. The results revealed that the HOO• radical scavenging of MA in the lipid media follows the formal hydrogen transfer mechanism via hydrogen abstraction at the O11–H bond. In the aqueous solution, however, the antioxidant activity follows the sequential proton loss electron transfer mechanism. The rate constant of the HOO• scavenging of MA in the polar environment is about 1045 times (koverall = 2.23 × 106 M–1 s–1) higher than that in the lipid medium (koverall = 2.20 × 103 M–1 s–1). In polar media, the HOO• radical scavenging activity of MA is therefore 18 times higher than that of Trolox, the reference compound when assessing antioxidant activity. The results presented here align well with the experimental data, validating the mechanistic pathways and thus providing useful insights into the antioxidant activity of MA.

A novel coumarin derivative (5) was synthesized and used as a colorimetric and fluorescent probe for selective detection of Cu2+ ions in the presence of other metal ions, with the detection limits of 5.7 and 4.0 ppb, respectively. Cu2+ ion reacts with probe 5 to form a 1:1 stoichiometry complex, resulting in a remarkable redshift of absorption maximum from 460 to 510 nm, as well as almost completely quenching fluorescence intensity of probe 5 at the wavelength of 536 nm. These changes can be distinctly observed by naked eyes. In addition, the working pH range of probe 5 is wide and suitable for physiological conditions, thus probe 5 may be used for detection of Cu2+ ions in living cells. The stable structures of probe 5 and its 1:1 complex with Cu2+ ion were optimized at the PBE0/6-31+G(d) level of theory. The presence and characteristics of bonds in compounds were studied through atoms in a molecule and natural bond orbital analysis. The formation of the complex led to a strong transfer of electron density from probe 5 as a ligand to Cu2+ ion, resulting in breaking the π-electron conjugated system, which is the cause of fluorescence quenching and color change of 5-Cu2+ complex.

Depsidones are secondary metabolites in lichens with a range of potential health benefits. Among others, these compounds are believed to exhibit high hydroxyl radical and superoxide scavenging abilities, warranting a detailed investigation of their antioxidant properties. In this study, the radical scavenging activity of natural depsidones from Ramalina lichenized fungi was investigated in silico. Calculations of the thermodynamic parameters suggested that the main radical scavenging pathway follows the formal hydrogen transfer (FHT) mechanism; however, unexpectedly low rate constants were found in the CH3OO• scavenging reaction. Establishing that the depsidones are mostly ionized in an aqueous environment suggested that the single-electron transfer (SET) mechanism should not be ruled out. Consistently, depsidones were revealed to be excellent HO• and O2•– scavengers in aqueous solutions (k = 4.60 × 105 – 8.60 × 109 M–1 s–1 and k = 2.60 × 108 – 8.30 × 109 M–1 s–1, respectively) following the sequential proton loss electron transfer (SPLET) mechanism. These results suggest that natural fungal depsidones are potent hydroxyl and superoxide radical scavengers in aqueous solutions.

Herein, a novel fluorescent sensor has been developed for the detection of biothiols based on theoretical calculations of the stability constant of the complex between a Cu2+ ion and (E)-3-((2-(benzo[d]thiazol-2-yl)hydrazono)methyl)-7-(diethylamino) coumarin (BDC) as a fluorescent ligand. In this study, on the basis of density functional theory method, the Gibbs free energy of ligand-exchange reaction and the solvation model were carried out using thermodynamic cycles. The obtained results are in good agreement with the experimental data. The BDC–Cu2+ complex can be used as a fluorescent sensor for the detection of biothiols in the presence of non-thiol containing amino acids, with a detection limit for cysteine at 0.3 μM. Moreover, theoretical calculations of excited states were used to elucidate variations in the fluorescence properties. The computed results show that the excited doublet states D2 and D1 are dark doublet states, which quench the fluorescence of the complex.

Direct and indirect antioxidant activities of rosmarinic acid (RA) based on HOO˙/CH3OO˙ radical scavenging and Fe(iii)/Fe(ii) ion chelation were theoretically studied using density functional theory at the M05-2X/6-311++G(2df,2p) level of theory.

Inhibiting the biological activity of SARS-CoV-2 Mpro can prevent viral replication. In this context, a hybrid approach using knowledge- and physics-based methods was proposed to characterize potential inhibitors for SARS-CoV-2 Mpro. Initially, supervised machine learning (ML) models were trained to predict a ligand-binding affinity of ca. 2 million compounds with the correlation on a test set of

In this report, the porous NiO microspheres were fabricated by a post-simple route using α-Ni(OH)2 microflowers as precursor that were synthesized by a hydrothermal method without using surfactants. The three-dimensional (3D) NiO microspheres ranging from 2 to 10 μm in diameters composes of connected NiO nanoparticles, results in the sintering and phase transformation from primary α-Ni(OH)2 nanosheets to NiO nanoparticles during thermal procedures. The porous NiO microspheres-based sensor was tested with some toxic and flammable gases including H2S, NH3, H2, and CO. The hierarchical porous sensors exhibit high selectivity and sensitivity toward H2S in comparison with other interfering gases. The results may be related to some factors such as the catalytic effect of NiO on the oxidation of hydrosulfide, a moderately chemical affinity between Ni and S, and well-aligned porous architectures. The results exhibit the potential of hierarchical porous NiO microspheres as a gas-sensing material for excellent H2S detection.

Primary and secondary antioxidant activities of pyridoxal have been investigated by using density functional theory (DFT) at the M05-2X level combined with 6-311++G(d,p) basis set for non-metallic atoms and LanL2DZ for metallic ions. The former has been examined by its free radical scavenging activity towards HOO

Antioxidant and UV absorption activities of three aaptamine derivatives including piperidine[3,2-b]demethyl(oxy)aaptamine (C1), 9-amino-2-ethoxy-8-methoxy-3H-benzo[de][1,6]naphthyridine-3-one (C2), and 2-(sec-butyl)-7,8-dimethoxybenzo[de]imidazo[4,5,1-ij][1,6]-naphthyridin-10(9H)-one (C3) were theoretically studied by density functional theory (DFT). Optimized geometries of C1C3 and theirs intrinsic thermochemical properties such as bond dissociation energy, proton affinity, and ionization potential were calculated at DFT/M05-2X/6-311++G(d,p) level of theory in vacuo and in water. The results show that C1C3 exhibited similar potent antioxidant activities, which are comparable to well-known antioxidants such as Trolox or cembrene. The radical scavenging activity of the antioxidants were then investigated by evaluation the Gibbs free energy (ΔrG0) of the reaction between C1C3 and the HOO●/HO● radicals via four mechanisms, including: hydrogen atom transfer (HAT), single electron transfer (SET), proton loss (PL) and radical adduct formation (RAF). Kinetic calculation reveals that HOO● scavenging in water is occurred via HAT mechanism with C1@C19 while RAF is more dominant with C2 and C3. Antioxidant activity of aaptamine derivatives can be classified as C1 > C3 > C2. In addition, all compounds are active in UV-Vis absorption; the excitations of which are determined as π-π* transition. Overall, the results suggest the potential applications of the aaptamines in pharmaceutics and cosmetics, i.e. as sunscreen and antioxidant ingredient

Fraxin (FX) (7-hydroxy-6-methoxycoumarin 8-glucoside) is a typical natural product of the coumarin family. This compound was shown to protect endothelial cells from oxidative stress; however, the nature of its antioxidant properties is still ambiguous. In this study, we report on a systematic evaluation of the radical scavenging activity of FX using a two-tier protocol based on thermodynamic and kinetic calculations. The results show that FX has moderate activity in the aqueous physiological environment against a range of radicals including HO˙, CCl3O˙, CCl3OO˙, NO2, , and HOO˙. The latter was examined in detail due to the prevalence of HOO˙ as a source of oxidative stress in biological systems. HOO˙ scavenging activity was promising in the gas phase but low in physiological environments with koverall = 1.57 × 106, 3.13 × 102 and 2.68 × 103 M−1 s−1 in the gas phase, pentyl ethanoate and water solvents, respectively. The formal hydrogen transfer mechanism at the O7–H bond dominates the hydroperoxyl radical scavenging of FX in the nonpolar media, whereas, in the polar environment, the activity is exerted by the single electron transfer mechanism of the anion state. This activity falls behind typical antioxidants such as Trolox, ascorbic acid, and trans-resveratrol under the studied conditions. Thus FX may have multiple health benefits, but it is not an outstanding natural antioxidant.

Highly porous 3d transition metal oxide nanostructures are opening up the exciting area of oxygen evolution reaction (OER) catalysts in alkaline medium thanks to their good thermal and chemical stability, excellent physiochemical properties, high specific surface area and abundant nanopores. In this paper, highly porous Co-doped NiO nanorods were successfully synthesized by a simple hydrothermal method. The porous rod-like nanostructures were preserved with the added cobalt dopant ranging from 1 to 5 at% but were broken into aggregated nanoparticles at higher concentrations of additional cobalt. The catalytic activity of Co-doped NiO nanostructures for OER in an alkaline medium was assayed. The 5%Co-NiO sample showed a drastically enhanced activity. This result could originate from the combination of advantageous characteristics of highly porous NiO nanorods such as large surface area and high porosity as well as the important role of Co dopant that could provide more catalytic active sites, leading to an enhanced catalytic activity of the nanocatalyst.

Anthraquinones (ANQs) isolated from Paederia plants are known to have antidiarrheal, antitussive, anthelmintic, analgesic, anti-inflammatory, antihyperlipidemic, antihyperglycaemic, and antimicrobial activities. The antioxidant properties were also noted but not confirmed thus far. In this study, the superoxide and hydroperoxide radical scavenging activities of six ANQs were evaluated using a computational approach. The results suggest that the ANQs exhibit low HOO• antiradical activity in all environments, including the gas phase (k < 102 M-1 s-1). In contrast, the ANQs might exert excellent O2•- radical scavenging activity, particularly in aqueous solution. The rate constants of the superoxide anion scavenging in water (at pH = 7.4) range from 3.42 × 106 to 3.70 × 108 M-1 s-1. Compared with typical antioxidants such as ascorbic acid and quercetin, the superoxide anion scavenging activity of ANQs is significantly higher. Thus, the ANQs are promising O2•- radical scavengers in polar media.

Syringic acid (SA) is a natural phenolic acid found in vegetables, fruits, and other plant-based foods. A range of biological activities were proposed for this compound including anticancer, antimicrobial, anti-inflammation, and anti-diabetic activities, as well as antioxidant and antinitrosant properties. In this study, the focus is on the latter two. The HO•, HOO•, NO, and NO2 scavenging activities of SA were evaluated in physiological environments by kinetic and thermodynamic calculations. The computed rate constants of the HO• radical scavenging of SA were 4.63 × 109 and 9.77 × 107 M-1 s-1 in polar and nonpolar solvents, respectively. A comparison with the experimentally determined rate constant in aqueous solution yields a kcalculated/kexperimental ratio of 0.3, thus the computed kinetic data are reasonably accurate. SA exhibited excellent HOO• and NO2 scavenging activity in water (koverall(HOO•) = 1.53 × 108 M-1 s-1 and koverall(NO2) = 1.98 × 108 M-1 s-1), whereas it did not show NO scavenging activity in any of the studied environments. In lipid medium, SA exhibited weak activity. Thus, in polar environments, the HOO• radical scavenging of SA is 1.53 times higher than that of ascorbic acid. Consistently, SA is a promising antioxidant and antinitrosant agent in polar environments.

Stabilization for tetrylone complexes, which carry ylidone(0) ligands [(CO)5W-X (YCp*)2] (X = Ge, Sn, Pb; Y = B-Tl), has become an active theoretical research because of their promising application. Structure, bonding, and quantum properties of the transition-metal donor-acceptor complexes were theoretically investigated at the level of theory BP86 with several types of basis sets including SVP, TZVPP, and TZ2P+. The optimized structures reveal that all ligands X (YCp*)2 are strongly bonded in tilted modes to the metal fragment W(CO)5, and Cp* rings are mainly η5-bonded to atom X. DFT-based bonding analysis results in an implication that the stability of W-X bond strength primarily stems from the donation (CO)5W ← X(YCp*)2 formed by both σ- and π-bondings and the electrostatic interaction ΔE elstat. The W-X bond possesses a considerable polarizability toward atom X, and analysis on its hybridization is either sp2-characteristic or mainly p-characteristic. EDA-NOCV-based results further imply that the ligands XY perform as significant σ-donors but minor π-donors. The visual simulations of NOCV pairs and the deformation densities assemble a comprehensive summary on different components of the chemical bond via σ- and π-types in the complexes. This work contributes to the literature as an in-depth overview on predicted molecular structures and quantum parameters of the complexes [(CO)5W-X(YCp*)2] (X = Ge, Sn, Pb; Y = B-Tl), conducive to either further theoretical reference or extending experimental research.

Herein, a novel fluorescent sensor has been developed for the detection of biothiols based on theoretical calculations of the stability constant of the complex between a Cu

GC-MS was applied to identify 24 main substances in Melaleuca cajuputi essential oil (TA) extracted from fresh cajeput leaves through steam distilling. The inhibitory capability of active compounds in the TA from Thua Thien Hue, Vietnam over the Angiotensin-Converting Enzyme 2 (ACE2) protein in human body - the host receptor for SARS-CoV-2 and the main protease (PDB6LU7) of the SARS-CoV-2 using docking simulation has been studied herein. The results indicate that the ACE2 and PDB6LU7 proteins were strongly inhibited by 10 out of 24 compounds accounting for 70.9% in the TA. The most powerful anticoronavirus activity is expressed in the order: Terpineol (TA2) ≈ Guaiol (TA5) ≈ Linalool (TA19) > Cineol (TA1) > β-Selinenol (TA3) > α-Eudesmol (TA4) > γ-Eudesmol (TA7). Interestingly, the synergistic interactions of these 10 substances of the TA exhibit excellent inhibition into the ACE2 and PDB6LU7 proteins. The docking results orient that the natural Melaleuca cajuputi essential oil is considered as a valuable resource for preventing SARS-CoV-2 invasion into human body.