ABSTRACT
(1) Background: Essential oil from Vitex negundo is known to have repellent and insecticidal properties toward the Anopheles gambiae and this is linked to its monoterpene and sesquiterpene content. In this work, an effort is made to delineate the constitution of V. negundo essential oil (VNEO) and their interaction with odorant-binding proteins (OBPs) of A. gambiae and hence access its repellent efficiency as cost-effective and safer malaria vector control alternatives. (2) Methods: Anopheles species authentication was performed by genomic DNA analysis and was subjected to behavioral analysis. GC-MS profiling was used to identify individual components of VNEO. Anopheles OBPs were obtained from the RCSB protein data bank and used for docking studies. Determination of ligand efficiency metrics and QSAR studies were performed using Hyper Chem Professional 8.0.3, and molecular dynamics simulations were performed using the Desmond module. (3) Results: GC-MS analysis of VNEO showed 28 compounds (monoterpenes, 80.16%;sesquiterpenes, 7.63%;and unknown constituents, 10.88%). The ligand efficiency metrics of all four ligands against the OBP 7 were within acceptable ranges. β-selinene (−12.2 kcal/mol), β-caryophellene (−9.5 kcal/mol), sulcatone (−10.9 kcal/mol), and α-ylangene (−9.3 kcal/mol) showed the strongest binding affinities for the target proteins. The most stable hydrophobic interactions were observed between β-selinene (Phe111 and Phe120), Sulcatone (Phe54 and Phe120), and α-ylangene (Phe111), while only sulcatone (Tyr49) presented H-bond interactions in the simulated environment. (4) Conclusions: Sulcatone and β-caryophyllene presented the best log p values, 6.45 and 5.20, respectively. These lead phytocompounds can be used in their purest as repellent supplement or as a natural anti-mosquito agent in product formulations.
ABSTRACT
COVID-19 is a deadly disease;at the time of the first COVID-19 wave (January 2020 to November 2020), so many deaths were reported worldwide. There were no standard conventional treatments and vaccines, so the whole world turned to traditional medicine. Siddha system of medicine is one of the traditional medicines practiced in the southern part of India. Shailam is a polyherbal formulation (licence no. 1189/25D) which was analyzed by molecular docking, with AutoDockVina software, against SARS-CoV-2 Spike Protein (PDB ID 7DDD). Absorption, distribution, metabolism, and excretion (ADME) properties were also recorded for Shailams phytocompounds using the online SwissADME tool. The results of the molecular docking study showed that the phytocompounds, like Caryophyllene, Aspidospermidin-17-ol, N,N Dibenzylidene-3,3-dichlorobenzidine, Beta-selinene, Curzerene, Germacrene B, Spathulenol, had the highest docking scores: -6.6 Kcal/mol, -8.8 Kcal/mol, -8.7 Kcal/mol, -6.2 Kcal/mol, -6.0 Kcal/mol, -6.6 Kcal/mol, -6.5 Kcal/mol, respectively, and the scores fall within the docking score range of the four standard conventional drugs;Azithromycin, Hydroxychloroquinone, Ivermectin, and Remdesivir which had binding energies of 7.7 Kcal/mol, -5.9 Kcal/mol, -9.2 Kcal/mol, and -7.5 Kcal/mol, respectively. ADME analysis predicted that all of Shailams phytocompounds met four Lipinskis rule of five and have a higher bioavailability score (0.55) as compared to standard conventional drugs, Azithromycin, Hydroxychloroquinone, Ivermectin, and Remdesivir (0.17). Twelve of Shailams phytochemical compounds have high GIT absorption and can cross the blood-brain barrier (BBB). In conclusion, Shailams phytocompounds show a good docking score and ADME property against SARS-CoV-2 Spike Protein (PDB ID 7DDD) as compared to standard conventional drugs.
ABSTRACT
The inhibitory activity of thirty-one sesquiterpenes identified from Brazilian essential oils (Copaifera langsdorffii Desf., Croton cajucara Benth. and Siparuna guianensis Aublet.) were analyzed by in silico molecular docking. The compounds were characterized by gas chromatography-mass spectrometry (GC-MS) and gas chromatography with flame-ionization detection (GC-FID), and then, applied against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) proteins and human angiotensin-converting enzyme 2 (hACE2). Applying molecular docking and AutoDock Vina software, a total of 496 individual interactions were detected for sesquiterpenes along with SARS-CoV-2 proteins and hACE2 human angiotensin converting enzyme-2 protein. The findings showed considerable binding affinity of sesquiterpenes with the tested macromolecules. In that, beta-selinene from C. langsdorffii displayed the best energy (-7.2 kcal mol(-1)) and showed strong interactions with the amino acids of the SARS-CoV-2 M-Pro protein. Spathulenol from C. cajucara strongly interacted with human ACE2, with a binding energy of -7.1 kcal mol(-1). Meanwhile, gamma-eudesmol from S. guianensis presented the lowest binding energy (-7.5 kcal moL(-1)) by interacting with the SARS-CoV-2 M-Pro complex. Additionally, measurements were performed aiming to evaluate the best sesquiterpenes binding interactions with the main proteins and its homologue files. According to results, these Brazilian essential oils hold antiviral potential being a rich source for further in vitro and in vivo studies focusing on herbal therapeutic adjuvants against SARS-CoV-2 infections.
ABSTRACT
The exploration of new bioactive compounds from natural resources as alternatives to synthetic chemicals has recently attracted the attention of scientists and researchers. To our knowledge, the essential oil (EO) of Kickxia aegyptiaca has not yet been explored. Thus, the present study was designed to explore the EO chemical profile of K. aegyptiaca for the first time, as well as evaluate its antioxidant and antibacterial activities, particularly the extracts of this plant that have been reported to possess various biological activities. The EO was extracted from the aerial parts via hydrodistillation and then characterized by gas chromatography-mass spectrometry (GC-MS). The extracted EO was tested for its antioxidant activity via the reduction in the free radicals, 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2'-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS). In addition, the EO was tested as an antibacterial mediator against eight Gram-negative and Gram-positive bacterial isolates. Forty-three compounds were identified in the EO of K. aegyptiaca, with a predominance of terpenoids (75.46%). Oxygenated compounds were the main class, with oxygenated sesquiterpenes attaining 40.42% of the EO total mass, while the oxygenated monoterpenes comprised 29.82%. The major compounds were cuminic aldehyde (21.99%), caryophyllene oxide (17.34%), hexahydrofarnesyl acetone (11.74%), ar-turmerone (8.51%), aromadendrene oxide (3.74%), and humulene epoxide (2.70%). According to the IC50 data, the K. aegyptiaca EO revealed considerable antioxidant activity, with IC50 values of 30.48 mg L-1 and 35.01 mg L-1 for DPPH and ABTS, respectively. In addition, the EO of K. aegyptiaca showed more substantial antibacterial activity against Gram-positive bacterial isolates compared to Gram-negative. Based on the minimum inhibitory concentration (MIC), the EO showed the highest activity against Escherichia coli and Bacillus cereus, with an MIC value of 0.031 mg mL-1. The present study showed, for the first time, that the EO of K. aegyptiaca has more oxygenated compounds with substantial antioxidant and antibacterial activities. This activity could be attributed to the effect of the main compounds, either singular or synergistic. Thus, further studies are recommended to characterize the major compounds, either alone or in combination as antioxidants or antimicrobial agents, and evaluate their biosafety.
ABSTRACT
Artemisia and its allied species have been employed for conventional medicine in the Northern temperate regions of North America, Europe, and Asia for the treatments of digestive problems, morning sickness, irregular menstrual cycle, typhoid, epilepsy, renal problems, bronchitis malaria, etc. The multidisciplinary use of artemisia species has various other health benefits that are related to its traditional and modern pharmaceutical perspectives. The main objective of this review is to evaluate the traditional, modern, biological as well as pharmacological use of the essential oil and herbal extracts of Artemisia nilagirica, Artemisia parviflora, and other allied species of Artemisia. It also discusses the botanical circulation and its phytochemical constituents viz disaccharides, polysaccharides, glycosides, saponins, terpenoids, flavonoids, and carotenoids. The plants have different biological importance like antiparasitic, antimalarial, antihyperlipidemic, antiasthmatic, antiepileptic, antitubercular, antihypertensive, antidiabetic, anxiolytic, antiemetic, antidepressant, anticancer, hepatoprotective, gastroprotective, insecticidal, antiviral activities, and also against COVID-19. Toxicological studies showed that the plants at a low dose and short duration are non or low-toxic. In contrast, a high dose at 3 g/kg and for a longer duration can cause toxicity like rapid respiration, neurotoxicity, reproductive toxicity, etc. However, further in-depth studies are needed to determine the medicinal uses, clinical efficacy and safety are crucial next steps.