Naphtho[2,1-b]furan derived triazole-pyrimidines as highly potential InhA and Cytochrome c peroxidase inhibitors: Synthesis, DFT calculations, drug-likeness profile, molecular docking and dynamic studies

Napthofuran and its fused heterocyclic derivatives evaluated with varied biological activity functional groups comprise an important class of compounds for new chemical entities. We here in reporting synthesis of new 3-(4-substituted phenyl)naphtho[1′,2′:4,5]furo[2,3-e][1,2,4]triazolo[4,3-c]pyrimidines 6(a-f). Structures of the newly synthesized compounds were confirmed by making use of spectroscopic techniques like IR, NMR and Mass. The DFT calculations were taken for the selected molecules using B3LYP hybrid functional with a 6–31+G (d, p) all-electron basis set using the Gaussian 09 package. The bioactivity predictions were evaluated for the synthesized compounds. The In vitro biological activities were reported for the all compounds 6(a-f). The compound 6a showed high activity of anti-TB and antioxidant activity with at MIC 1.6 μg/ml and at percentage of inhibition (72.54±0.21) at 10μg/ml respectively. The compound 6f (73.21±0.11) showed antioxidant activity better than standard drug BHA (71.32±0.13) at 10 μg/ml. Furthermore, the docking studies for the newly synthesized molecules were carried out by Auto dock software with proteins InhA (4TZK),Cytochrome c peroxidase (2 × 08) and protease (Mpro) of SARS-CoV-2 Omicron (PDB ID: 7TOB). All the compounds showed a strong binding affinity for the docked proteins. The outcome of docking results showed that compound 6ahad excellent binding energies -10.8, -9.4, and -9.0 kcal/mol with 4TZK, 2 × 08, and 7TOB respectively. Lastly, the protein stability, fluctuations of APO-Protein, protein-ligand complexes were investigated through Molecular Dynamics (MD) simulations studies using Desmond Maestro 11.3 and potential lead molecules were identified. © 2023

Role and the importance of green approach in biosynthesis of nanopropolis and effectiveness of propolis in the treatment of COVID-19 pandemic

The most fascinating product of honeybee is propolis. It has an immense role in dentistry, dermatology, and otorhinolaryngology. The increased popularity of propolis as an important remedy is due to its constituents, which have anti-inflammatory, immunomodulatory, antihepatotoxic, anti-cancerous, antifungal, antioxidant, antidiabetic, and antiviral activities. The diverse biological and pharmacological activities of propolis have piqued the interest of many scientists. Many techniques like gas chromatography-mass spectrometry, chromatography, and spectroscopy are being used to identify different propolis constituents. Flavonoids, phenolic acids, and their esters are the most pharmacologically active molecules of propolis and are known to disrupt the replication machinery of the virus corroborating the anti-coronavirus activity of propolis. The main aim of this article is to provide an insight of the increasing theragnostic uses of propolis and its nanoparticles, including their chemical analysis, diverse biological activities, and the necessity for chemical standardization. In this review, we have focused at the promising effects of propolis, its optimization, and its liposomal formulation as a therapeutic intervention for COVID-19 and its accompanying comorbidities. © 2023 the author(s), published by De Gruyter.

Lentinus edodes Polysaccharides Alleviate Acute Lung Injury by Inhibiting Oxidative Stress and Inflammation.

Acute lung injury (ALI) is a kind of lung disease with acute dyspnea, pulmonary inflammation, respiratory distress, and non-cardiogenic pulmonary edema, accompanied by the mid- and end-stage characteristics of COVID-19, clinically. It is imperative to find non-toxic natural substances on preventing ALI and its complications. The animal experiments demonstrated that Lentinus edodes polysaccharides (PLE) had a potential role in alleviating ALI by inhibiting oxidative stress and inflammation, which was manifested by reducing the levels of serum lung injury indicators (C3, hs-CRP, and GGT), reducing the levels of inflammatory factors (TNF-α, IL-1ß, and IL-6), and increasing the activities of antioxidant enzymes (SOD and CAT) in the lung. Furthermore, PLE had the typical characteristics of pyran-type linked by ß-type glycosidic linkages. The conclusions indicated that PLE could be used as functional foods and natural drugs in preventing ALI.

Computational Prediction of Cassia angustifolia Compounds as a potential Drug Agents against Main Protease of SARS-nCov2

Background: In November-December 2019, a plethora of pneumonia like cases were reported in Wuhan, China. After some time, the causative agent of this ailment was identified and named as a novel coronavirus 2. This novel virus spread over the world with no time and declared as pandemic by WHO. To develop antiviral drugs, different clinically used drugs were used as a trial but went in vain. In the current study, we choose an herb with already known therapeutic effects to check its antiviral properties against this virus too. Methods: Cassia angustifolia is a well-known herb for pharmaceutical industries as its different compounds are already used in different medicines. Here we performed molecular docking of main compounds of Cassia angustifolia against the main protease of SARS-nCoV2 and were compared with different drugs that are already being used on commercial bases to obtain the lowest energy complex. Auto-Dock vina and its packages were used for molecular docking of SARS-nCov2. Results: Molecular docking of Cassia angustifolia compounds represent very promising binding energies complexes, e.g., Sennoside B gives -9.05kcal/mol and Aloe-Emodin give -4 Kcal/mol of energy against the main protease of coronavirus. In contrast, a couple of commercially used antiviral drugs were also evaluated against the selected protein of coronavirus e.g., Hydroxychloroquine and Ribavirin complexes appeared with -5.2 Kcal/mol and -6.3 Kcal/mol of energy respectively. Conclusion: Many compounds of Cassia angustifolia showed the promising energy complexes even better than the commercially used antiviral drugs e.g., Sennoside B which has the best energies against main protease of coronavirus. Further, in-vivo and in-vitro studies are needed to validate this hypothesis with advanced MD simulations and wet-lab experimentations.

Phytotherapy in response to COVID-19 and risks of intoxication: A field study in the city of Meknes (Morocco)

Context: The contagious global pandemic of coronavirus 2019 (COVID-19) has prompted many Moroccans to turn to traditional phytoremedies. Aims: To highlight the ethnopharmacological information and the risks of intoxication related to the use of herbal medicine to combat COVID-19. Methods: Through a semi-structured questionnaire and using the "Free listing" technique, an ethnobotanical survey was conducted among 36 herbalists of the Meknes prefecture to collect ethnopharmacological data on species used in the fight against COVID-19. Then, many databases were used to document their pharmacological and toxicological activities. Results: A total of 36 species in 22 families were reported to be used to prepare traditional recipes against COVID-19. According to the relative frequency index of citation, the species Artemisia herba-alba Asso, Eucalyptus globulus Labill, Syzygium aromaticum (L.) Merr. & L.M. Perry, Citrus limon (L.) Osbeck, and Zingiber officinale Roscoe. were recommended by all respondents and recorded the highest usage values. Based on the value of the plant parts index, leaves were the most used part (PPV = 0.37). Most of the remedies were prepared as infusions and administered orally. The bibliographic research revealed that the plants used have several biological activities and are frequently used to treat respiratory diseases. However, some of them have been reported to be toxic. Conclusions: Recommended species are endowed with innumerable biological activities. They can be a promising alternative to combat COVID-19. However, their toxic effects require pharmacotoxicological studies to ensure the safety and efficacy of these natural remedies.