Potential inhibition of Melaleuca leucadendron L. compounds against the NSP5 SARS CoV-2 protein

COVID-19 is an infectious disease caused by Severe Acute Respiratory Syndrome (SARS-CoV-2), causing a global health emergency as a pandemic disease. The lack of certain drug molecules or treatment strategies to fight this disease makes it worse. Therefore, effective drug molecules are needed to fight COVID-19. Non Structural Protein (NSP5) or called Main Protease (Mpro) of SARS CoV 2, a key component of this viral replication, is considered a key target for anti-COVID-19 drug development. The purpose of this study is to determine whether the compounds in the Melaleuca leucadendron L. plant such as 1,8-cineole, terpene, guaiol, linalol, a-selinenol, beta-eudesmol and P-eudesmol are predicted to have antiviral activity for COVID-19. Interaction of compounds with NSP5 with PDB code 6WNP analyzed using molecular docking with Molegro Virtual Docker. Based on binding affinity, the highest potential as an anti-viral is Terpineol with binding energy (-119.743 kcal/mol). The results of the interaction showed that terpinol has similarities in all three amino acid residues namely Cys 145, Gly 143, and Glu 166 with remdesivir and native ligand. Melaleuca leucadendron L. may represent a potential herbal treatment to act as: COVID-19 NSP5, however these findings must be validated in vitro and in vivo.

Anti-viral compounds from Jatropha curcas seed extract with anti-HIV-1 and anti-SARS-CoV-2 action

Many studies have dealt with the medicinal properties of Jatropha curcas;however, there are limited studies on the scope of its antiviral potential. This is a fact associated with the current challenges posed by HIV-AIDS and COVID-19, which has reinforced the need to expand the knowledge about its antiviral resource. Based on the search for natural products with anti-HIV-1 and anti-SARS-CoV-2 activities, this work analyzed the extract of J. curcas seed, the structure of the plant whose antiviral references were not found in the literature, and the compounds that can potentiate it as a candidate for herbal medicine. GC-MS analysis was used to screen for the active substances of the J. curcas seeds, and the literature was searched to find those with anti-HIV-1 and anti-SARS-CoV-2 indication. The results showed they have 27 compounds, of which glycerol 1-palmitate, stigmasterol and gamma-sitosterol were shown to have antiviral action in the literature. Regarding glycerol 1-palmitate, no detailed description of its antiviral action was found. Stigmasterol and gamma-sitosterol act as anti-HIV-1 and anti-SARS-CoV-2, respectively, inhibiting the reverse transcriptase of HIV-1, the proteases 3CLpro, PLpro and the spike proteins of SARS-CoV-2. However, despite the fact that the extract of J. curcas seeds consist of antiviral compounds that fight against the etiological agents of HIV-AIDS and COVID-19, it is concluded that there is a need to deepen this evidence, by in vitro and in vivo assays.

Admetox-informatics of plant derived octadecanoic acid (stearic acid) from ethyl acetate fraction of Moringa oleifera leaf extract as a natural lead for next generation drug design, development and therapeutics

In-silico Computer-Aided Drug Design (CADD) significantly relies on cybernetic screening of Plant Based Natural Products (PBNPs) as a prime source of bioactive compounds/ drug leads due to their unique chemical structural scaffolds and distinct functional characteristic features amenable to drug design and development. In the Post-COVID-Era a large number of publications have focused on PBNPs. Moreover, PBNPs still remain as an ideal source of novel therapeutic agents of GRAS standard. However, a well-structured, in-depth ADME/Tox profile with deeper dimensions of PBNPs has been lacking for many of natural pharma lead molecules that hamper successful exploitation of PBNPs. In the present study, ADMET-informatics of Octadecanoic Acid (Stearic Acid - SA) from ethyl acetate fraction of Moringa oleifera leaves has been envisaged to predict ADMET and pharmacokinetics (DMPK) outcomes. This work contributes to the deeper understanding of SA as major source of drug lead from Moringa oleifera with immense therapeutic potential. The data generated herein could be useful for the development of SA as plant based natural product lead (PBNPL) for drug development programs.

Medicinal plants for the therapy of long-COVID symptoms

At the beginning of the corona pandemic, the prevailing opinion was that antiviral agents and effective vaccines were primarily needed to combat it. The extremely varied and difficult-to-grasp symptoms that result from a corona infection, resulting in Covid-19 disease, only came into the focus of science much later and are currently only insufficiently researched. The suspected spike proteins of the viral envelope are likely to cause micro blood clots and provoke autoimmune reactions affecting blood flow and function of many organs, especially central nervous system blood flow. Unfortunately, these symptoms can affect approxmately 60% of the population and can last longer than a month, although therapy can currently only be symptomatic and not causal. All long-term health consequences that can occur after infection with the SARS-CoV-2 coronavirus are summarized under the generic term "long covid", which encompasses symptoms that persist, worsen or reappear more than 4 weeks after contracting the coronavirus. Complaints that persist after 3 months and persist or recur for at least 2 months are referred to as post-Covid syndrome. In the treatment of the various symptoms, which in addition to the respiratory tract particularly affecting the central nervous system, the digestive tract and the cardiovascular system, there are excellent starting points for phytotherapeutic treatment. Depending on the symptoms, which are individually very diverse, phytotherapy can be very easily customized by combining different medicinal plants. Rhodiola rosea in particular should be highlighted as a medicinal plant for treating fatigue syndrome and Ginkgo biloba for neuronal disorders.

In silico-based studies on phytochemicals from native Indian plants as potential inhibitors of SARS-CoV-2

This study aims to analyze the AntiCovid effect of Phytocompounds extracted from Native Indian Plant species by computational methods such as Molecular Docking. Through this study keeping the Indian Heritage alive we characterized the ability of these phytochemicals as inhibiting agents of the Main Protease enzyme of this Virus. The lack of any effective treatment and the reoccurrence of cases despite Vaccination necessitates the quick provision of anti-SARS-CoV-2 drugs. Natural substances are getting a lot of attention for SARS-CoV-2 therapy as they have proven antimicrobial activities and are a key source for numerous antiviral drugs. Despite the fact that this virus has several identified target receptors, Main Protease (Mpro) is crucial for viral replication. In this study, 26 phytochemicals from 10 native Indian plant species were studied. Our docking studies demonstrated that compounds Quercetin, Withaferin A, Sominone, and Nimbin were likely to be more favorable than the natural inhibitor N3, with binding energies of-8.42, -9.21, -9.95, and -8.88 kcal/mol, respectively. These four candidate natural compounds were further examined for their bioavailability scores through ADMET analysis to prove the safety of these compounds as well as their drug likeliness. Through the results it was indicated that these natural phytochemicals have a significant potential of inhibiting the SARS-CoV-2 Mpro enzyme and might be utilized to treat SARS-CoV-2 and manage public health, subject to in vitro validation in the future.

Study in-silico oleanane triterpenoids in Aquilaria spp. as a COVID-19 antiviral

Covid-19, a disease characterized by Severe Acute Respiratory Syndrome, is caused by Coronavirus-2 (SARS-CoV-2). This virus causes tissue damage and a decrease in the respiratory system. Agarwood (Aquilaria spp) is a plant that has various pharmacological activities, including relieving respiratory diseases. One of the several secondary metabolites reported in Aquilaria spp. is oleanane triterpenoids, suspected of having antiviral activity. This research was aimed to determine the potential of oleanane triterpenoids from Agarwood as a covid-19 antiviral by in silico study. The research methods were molecular docking, prediction of Lipinski rules of five, and prediction of ADME. As a receptor, main protease (Mpro) Covid-19 was used. The four oleanane triterpenoid compounds in Agarwood demonstrated a higher affinity for the main protease covid-19 (G 11-oxo-beta-amyrin = -9.8 kcal/mol, G hederagenin-an = -9.6 kcal/mol, G 3beta-acetoxyfriedelane = -9.4 kcal/mol, G ursolic acid = -9.5 kcal/mol) than Lopinavir (G = -6.2 kcal/mol) and Remdesivir (G = -7.2 kcal/mol). The major amino acids involved in ligand and receptor interactions are methionine 49 and 165, proline 168, glutamine 189, arginine 188, and threonine 25. According to the prediction of Lipinski's rule of five and ADME, hederageninan is potential for development as oral medicine.

Investigating the effect of antimicrobial treatment on silk fabric by herbal extract

In this study eco-friendly antimicrobial finish was developed by Azadirachata indica, Butea monosperma and Litchi chinensis and then applied on 100% silk fabric. The effectiveness of antimicrobial finish was checked up to 25 washes. The antimicrobial finish was extracted from leaves of these plants and applied on silk fabric by using pad dry cure method. It is true experimental study with pre-test and post-test control group design. FTIR and SEM tests were used to observe the presence of antimicrobial finish on silk fabric. The antimicrobial finish was fixed on silk fabric by the use of poly urethane binder. The antimicrobial activity of treated and untreated fabric and durability to successive washes were assessed by using ASTEM E2149 shake flask method. The treated fabric with A. indica and B.monosperme showed 100% reduction in microorganism presence while L. chinensis revealed 60% reduction against microorganisms. The antimicrobial finish showed 100% reduction after successive laundring up to 25 washes. This fabric is beneficial for home furnishing, sportswear and footwear industry as well as in apparel sector such as in formal wear and making matching face mask against COVID-19 pandemic.

Suppression of stress by aroma: alterations in the expression of brain factors

Stress such as uncertainty about the future, including the problem of new coronavirus infection, is a very serious problem not only for physical health but also for mental health. It is certain that stress is one of the risk factors for developing mental disorders. We have found stress-responsive biomarker (stress marker) candidates through studies on the process from stress to disease onset. Recently, we have been trying to prove the stress-suppressing effect of aroma with brain factors. We analyzed how aroma affects behavioral changes due to stress and the expression of stress marker candidates in the brain. In this article, the data on aroma that we have accumulated so far will be introduced. Specifically, we will describe changes happened in experimental animals when they smelled coffee beans, lavender, cypress, a-pinene, and thyme linalool. When considering the biological effects of aroma, it is inevitable that not only the olfactory pathway but also odor molecules act through the bloodstream by nasal and transdermal absorption. The brain transferability of odor molecules may be a bottleneck in analyzing the biological effects of volatile components. Thus, we would like to discuss on this issue.

Bioactive compounds from mangosteen (Garcinia mangostana L.) as an antiviral agent via dual inhibitor mechanism against SARSCoV- 2: an in silico approach

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the virus that causes COVID-19 which is responsible for respiratory illness infection in humans. The virus was first identified in China in 2019 and later spread to other countries worldwide. This study aims to identify the bioactive compounds from mangosteen (Garcinia mangostana L.) as an antiviral agent via dual inhibitor mechanisms against two SARS-CoV-2 proteases through the in silico approach. The three-dimensional structure of various bioactive compounds of mangosteen from the database was examined. Furthermore, all the target compounds were analyzed for drug, antiviral activity prediction, virtual screening, molecular interactions, and threedimensional structure visualization. It aimed to determine the potential of the bioactive compounds from mangosteen that can serve as antiviral agents to fight SARS-CoV-2. Results showed that the bioactive compounds from mangosteen have the prospective to provide antiviral agents that contradict the virus via dual inhibitory mechanisms. In summary, the binding of the various bioactive compounds from mangosteen results in low binding energy and is expected to have the ability to induce any activity of the target protein binding reaction. Therefore, it allows various bioactive compounds from mangosteen to act as dual inhibitory mechanisms for COVID-19 infection.

Mechanism of Huoxiang Zhengqi oral liquid in the treatment of COVID-19 based on biological information technology

Objective: To explore the network regulation mechanism of Huoxiang Zhengqi Oral Liquid(HXZQ) in the treatment of coronavirus disease 19 (COVID-19).

Special Issue: Health promoting activities of phytochemicals. (Special Issue: Health promoting activities of phytochemicals.)

This issue contains 17 papers providing information on the newly discovered biological activities of phytochemicals and plant extracts that can be potentially developed as treatments for various disorders (COVID-19, cancer, skin disorders, allergies and inflammation, among others) and the underlying mechanisms by which they affect biological systems.

Diosmin and hesperidin - the current state of knowledge

Diosmin is the 7-rutinoside of 3 ', 5,7-trihydroxy-4'-methoxyflavone (7-O-rutinoside of diosmetin), and hespheridine is the 7-rutinoside of 3', 5,7-trihydroxy-4'-methoxyflavanone (7 -O-rutinoside hesperetin). Diosmin, is a gray-yellow or pale-yellow, hygroscopic powder, whereas hesperidine is in the form of light-yellow spherocrystals. Diosmin was isolated from fruits of the Citrus genus (C. sinensis, C. limonia), now it is obtained semi-synthetically from natural hesperidin. These flavonoids have, among others: antimicrobial, anti-inflammatory, anti-diabetic, anti-cancer, analgesic, antioxidant and possibly anti-virus activity, that cause COVID-19. The metabolism of diosmin takes place initially in the small intestine and involves demethoxylation and hydrolysis. In contrast, oxidation and conjugation take place in the liver. There is no presence of diosmin and diosmetin in the urine, which are mainly eliminated in the form of glucuronic acid conjugates. The dominant metabolite detected in urine samples is m-hydroxy-phenylpropionic acid, excreted in conjugated form. Diosmin may reduce the aggregation of Red Blood Cells, and thus it is able to reduce blood viscosity. The LD50 of the mixture of 90% diosmin and 10% hesperidin for rats is over 3 g/kg. The tests did not reveal any mutagenic effects or effects on reproductive functions. It also does not pose a significant threat during breast feeding, as it poorly passes into breast milk.

In silico studies to identify potential natural antiviral agents to treat and control SARS-CoV-2 (COVID-19). (Special Issue: Covid-19 in India.)

Background: Recently, a new and fatal strain of coronavirus named as SARS-CoV-2 (Disease: COVID-19) appeared in Wuhan, China in December of 2019 and was officially named severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) by the International Committee on Taxonomy of Viruses based on phylogenetic analysis. Because of its highly contagious nature, there is an urgent need for suitable drug which can control the viral infection. The covid 19 main protease was found to be the best target for drug synthesis as it involved in viral replication.

Ethnomedicinal, phytochemistry and pharmacological actions of leaf extracts of Spondias mombin: a narrative review

Spondias mombin is one of the species belonging to the (Family: Anacardiaceae), its ethnomedicinal uses may be justified through many studies that reported potential pharmacological properties due to its phytochemical compounds. This review aimed at examining the ethnomedicinal uses, phytochemical compounds and pharmacological properties of S. mombin leaf extracts on the African continent, to justify its use in the management and/ or treatment of viral infections and cancers. Electronic databases such as Google Scholar, SciHub, PubMed and Science Direct with search dates between 1999 and 2019 were used. Findings from this review confirm the ethnomedicinal uses, of decoctions and infusions of S. mombin leaf extracts for management diseases such as malaria, sore throat, and inflammation disorders;studies confirmed the presence of phytochemical compounds such as Geraniin, 2-O-Caffeoyl-(+)-allohydroxycitric acid, Quercetin-3-O-beta-D-glucopyranoside and pelandjuaic acid, responsible for the antiviral and chemotherapeutic properties. However, there is a need for bio-assay guided extractions, isolation, identification and characterization of phytochemical compound(s) in the leaf extracts of S. mombin that may be responsible for antiviral and anticancer activity. Investigations of the pharmacological action, in silico and in vitro studies of known and /or newly isolated compounds are warranted in the management and /or treatment of viral infections such as, Severe Acute Respiratory Syndrome Coronavirus 2, and cancers to justify the use of leaf extracts of S. mombin on the African continent for the management of viral infections and or cancer.

In-silico ADMET predicated pharmacoinformatics of quercetin-3-galactoside, polyphenolic compound from Azadirachta indica, a sacred tree from hill temple in Alagarkovil reserve forest, eastern Ghats, India

Quercetin (3,3',4',5,7-Pentahydroxyflavone) is the one among the bioactive secondary metabolite (BASM) in neem seed of Azadirachta indica A. Juss. Quercetin (Que) and its derivatives hold promising pharmacological effects. Antidiabetic, anti-inflammatory, antioxidant, antimicrobial, anti-Alzheimer's, antiarthritic, cardiovascular, and wound-healing effects of Que have been extensively investigated, recently lot of work has been carried out on its anticancer activity against different cancer cell lines. Recently, in silico/in vitro studies have demonstrated that Que interferes with different stages of coronavirus entry and replication cycle (PLpro, 3CLpro, and NTPase/helicase). Due to its pleiotropic effects in human health and disease and lack of systemic toxicity, Que and its derivatives could be tested for their efficacy on human target system in future clinical trials. In the present study, an attempt has been made to evaluate the physicochemical, druggable properties of Que from A. indica to prospect its ADMET properties.