Natural products have been included in our dietary supplements and have been shown to have numerous therapeutic properties. With the looming danger of many zoonotic agents and novel emerging pathogens mainly of viral origin, many researchers are launching various clinical trials, testing these compounds for their antiviral activity. The present work deals with some of the available natural compounds from the literature that have demonstrated activity in counteracting pathogen infections. Accordingly, we screened, using in silico methods, this subset of natural compounds for searching potential drug candidates able to interfere in the recognition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike protein and its target human angiotensin-converting enzyme 2 ( h ACE2) receptor, leading to the viral entry. Disrupting that recognition is crucial for slowing down the entrance of viral particles into host cells. The selected group of natural products was examined, and their interaction profiles against the host cell target protein ACE2 were studied at the atomic level. Based on different computer-based procedures including molecular docking, physicochemical property evaluation, and molecular dynamics, butein was identified as a potential hit molecule able to bind the h ACE2 receptor. The results indicate that herbal compounds can be effective for providing possible therapeutics for treating and managing coronavirus disease 2019 (COVID-19) infection. Graphical abstract
Background: Biosynthesis of nanoparticles from aqueous leaf extract of ‘Selaginella bryopteris’ is a green chemistry approach and is considered to be one of the most efficient methods as it is devoid of toxic chemicals as well as provides natural capping agents for the stabilization of synthesized nanoparticles. ‘S.bryopteris’ also known as ‘Sanjeevani’ (in India), is thought to be prospective natural resource that possesses extraordinary pharmaceutical potential. Objective: S. bryopteris is exclusively native to India and has already been known for its expression of stress-associated genes and high levels of protective metabolites of sugars, phenolic compounds, and polyols. Its potential as an antibacterial agent is being elucidated. Methods: Different leaf extract volumes, silver nitrate (AgNO3) concentrations, and reaction time were investigated separately and the optimal conditions for the synthesis of AgNPs were suggested. The resulting AgNPs were characterized by various techniques like Ultraviolet-Visible (UV-Vis) Spectroscopy, Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM) and XRay Diffraction (XRD). Antibacterial assays were carried out by using both agar disk and well diffusion method. Results: The AgNPs synthesized in this process were found to have efficient antimicrobial activity against both Gram-positive as well as Gram-negative bacteria. The antibacterial efficacy of S. bryopteris was consciously tried on uropathogenic Escherichia coli (Gram-negative bacteria) and Bacillus megaterium (Gram-positive bacteria) which have the self-limiting food poisoning potential along with opportunistic uropathogenic bacterial strains namely Proteus mirabilis (Gram-negative bacteria) and a non-pathogenic Micrococcus luteus (Gram-positive bacteria) for comparison. Conclusion: S. bryopteris mediated silver nanoparticles’ synthesis is attempted for being cost-effective, eco-friendly and safe for human therapeutics.
Due to the limited availability of antifungal drugs, their relevant side effects and considering the insurgence of drug-resistant strains, novel antifungal agents are urgently needed. To identify such agents, we have developed an integrated computational and biological screening platform. We have considered a promising drug target in antifungal drug discovery (exo-1,3-β-glucanase) and a phytochemical library composed of bioactive natural products was used. These products were computationally screened against the selected target using molecular docking and molecular dynamics techniques along with the evaluation of drug-like profile. We selected sesamin as the most promising phytochemical endowed with a potential antifungal profile and satisfactory drug-like properties. Sesamin was submitted to a preliminary biological evaluation to test its capability to inhibit the growth of several Candida species by calculating the MIC/MFC and conducting synergistic experiments with the marketed drug fluconazole. Following the screening protocol, we identified sesamin as a potential exo-1,3-β-glucanase inhibitor, with relevant potency in inhibiting the growth of Candida species in a dose-dependent manner (MIC and MFC of 16 and 32 µg/mL, respectively). Furthermore, the combination of sesamin with fluconazole highlighted relevant synergistic effects. The described screening protocol revealed the natural product sesamin as a potential novel antifungal agent, showing an interesting predicted pharmacological profile, paving the way to the development of innovative therapeutics against fungal infections. Notably, our screening protocol can be helpful in antifungal drug discovery.
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