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Antibiotics
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Antimicrobial, Antiviral and Anticancer Activities of Natural Products
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Antimicrobial, Antiviral and Anticancer Activities of Natural Products

A special issue of Antibiotics (ISSN 2079-6382).

Deadline for manuscript submissions: closed (31 March 2022) | Viewed by 41641

Special Issue Editors

Prof. Mohamed-Elamir F. Hegazy

E-Mail Website
Guest Editor
Institute of Pharmacy and Biochemistry, Johannes Gutenberg University, 55128 Mainz, Germany
Interests: natural products; medicinal plants; marine chemistry; biotransformation; NMR; chromatography
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Paul W. Pare

E-Mail Website
Guest Editor
Department of Chemistry, Texas Tech University, Lubbock, TX 79409, USA
Interests: plant beneficial-microbe interactions; plant metabolomics
Special Issues, Collections and Topics in MDPI journals
Prof. Ahmed Atef El-Beih

E-Mail Website
Guest Editor
Chemistry of Natural & Microbial Products Department, National Research Centre, Dokki, Giza 12622, Egypt
Interests: microbial natural products; marine chemistry; endophytes

Special Issue Information

Dear Colleagues,

Natural products’ secondary metabolites have a significant role in different biological applications such as microbial, viral and cancer treatment. Herbal drugs are mainly used in the primary medicinal functions in different ancient cultures and in treating infections in some developing countries. While plants and terrestrial microorganisms have traditionally served as the origin of many drugs, natural metabolites have proven to be an outstanding resource of unusual chemical structures with a wide spectrum of biological activities.

Owing to continued interest in bioactive secondary metabolites, we encourage original research articles, as well as reviews, in the field of natural products showing outstanding biological activities for submission in this Special Issue.

Prof. Mohamed-Elamir F. Hegazy
Prof. Paul W. Pare
Prof. Ahmed Atef El-Beih
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Antibiotics is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Natural products
  • Essential oils
  • Antimicrobial
  • Antiviral
  • Anticancer

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Published Papers (10 papers)

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Research

15 pages, 4091 KiB  
Article
Citrus bergamia: Kinetics of Antimicrobial Activity on Clinical Isolates
by Angela Quirino, Valeria Giorgi, Ernesto Palma, Nadia Marascio, Paola Morelli, Angelo Maletta, Francesca Divenuto, Giuseppe De Angelis, Valentina Tancrè, Saverio Nucera, Micaela Gliozzi, Vincenzo Musolino, Cristina Carresi, Vincenzo Mollace, Maria Carla Liberto and Giovanni Matera
Antibiotics 2022, 11(3), 361; https://doi.org/10.3390/antibiotics11030361 - 8 Mar 2022
Cited by 12 | Viewed by 3872
Abstract
Background: The inappropriate use of antibiotics has increased selective pressure and the spread of multi-drug-resistant (MDR) pathogens, which reduces the possibility of effective treatment. A potential alternative therapeutic approach may be represented by essential oils, such as the distilled extract of bergamot ( [...] Read more.
Background: The inappropriate use of antibiotics has increased selective pressure and the spread of multi-drug-resistant (MDR) pathogens, which reduces the possibility of effective treatment. A potential alternative therapeutic approach may be represented by essential oils, such as the distilled extract of bergamot (Citrus bergamia Risso et Poiteau). Such natural products exercise numerous biological activities, including antimicrobial effects. Methods: This work aimed to evaluate the kinetics of the bactericidal and fungicidal activity of the distilled extract of bergamot on MDR bacteria and fungi from clinical specimens using the time-kill assay. Furthermore, the antimicrobial activity of the distilled extract of bergamot on the morphology and cellular organization of clinical pathogens was evaluated by confocal laser scanning microscopy. Results: Our results demonstrated that the distilled extract of bergamot exhibited significant antimicrobial activity and a specific bactericidal effect against the bacterial and fungal strains tested. Furthermore, confocal microscope images clearly showed compromised membrane integrity, damage and cell death in bacterial samples treated with the distilled extract of bergamot. In addition, progressive alterations in cell-wall composition, cytoplasmic material and nucleus structure triggered by exposure to the distilled extract of bergamot were identified in the fungal samples considered. Conclusions: Our data suggest that the use of essential oils, such as distilled extract of bergamot (Citrus bergamia Risso et Poiteau), can represent a valid alternative therapeutic strategy to counteract antibiotic resistance of pathogens. Full article
(This article belongs to the Special Issue Antimicrobial, Antiviral and Anticancer Activities of Natural Products)
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17 pages, 9062 KiB  
Article
Carvacrol Essential Oil: A Natural Antibiotic against Zoonotic Multidrug-Resistant Staphylococcus Species Isolated from Diseased Livestock and Humans
by Ahmed H. Abed, Esraa F. Hegazy, Sherif A. Omar, Rehab M. Abd El-Baky, Ahmed A. El-Beih, Ahmed Al-Emam, Ahmed M. S. Menshawy and Eman Khalifa
Antibiotics 2021, 10(11), 1328; https://doi.org/10.3390/antibiotics10111328 - 30 Oct 2021
Cited by 12 | Viewed by 3035
Abstract
Staphylococcus species cause diseases in animals and humans. The prevalence and antimicrobial profiles of Staphylococcus spp. in animals and human samples in the Minya Governorate, Egypt, were determined, and resistance- and virulence-associated genes were observed in multidrug-resistant (MDR) isolates. Moreover, the antibacterial effect [...] Read more.
Staphylococcus species cause diseases in animals and humans. The prevalence and antimicrobial profiles of Staphylococcus spp. in animals and human samples in the Minya Governorate, Egypt, were determined, and resistance- and virulence-associated genes were observed in multidrug-resistant (MDR) isolates. Moreover, the antibacterial effect of carvacrol essential oil (EO) on the MDR isolates was studied. A total of 216 samples were aseptically collected from subclinically mastitic cow’s milk (n = 100), sheep abscesses (n = 25) and humans (n = 91). Out of 216 samples, a total of 154 single Staphylococcus species (71.3%) were isolated. The most frequent bacterial isolates were S. aureus (43%), followed by S. schleiferi (25%), S. intermedius (12%), S. xylosus (12%), S. haemolyticus (4.5%), S. epidermidis (2%) and S. aurecularis (1%). Haemolytic activity and biofilm production were detected in 77 and 47% of isolates, respectively. Antimicrobial susceptibility testing showed a high degree of resistance to the most commonly used antimicrobials in human and veterinary practices. The mecA, vanA, vanC1 and ermC resistance genes were detected in 93, 42, 83 and 13% of isolates, respectively. Moreover, hla, icaA and icaD virulence genes were detected in 50, 75 and 78% of isolates, respectively. Carvacrol effectively inhibited the growth of all tested isolates at concentrations of 0.1, 0.05 and 0.04% while a concentration of 0.03% inhibited 75% of isolates. Interestingly, some phenotypic changes were observed upon treatment with a carvacrol oil concentration of 0.03%. All the treated MDR Staphylococcus isolates changed from multidrug resistant to either susceptible or intermediately susceptible to 2–3 antimicrobials more than parental bacterial isolates. Real-time PCR was applied for the detection of the differential expression of mecA and vanC1 genes before and after treatment with carvacrol which revealed a mild reduction in both genes’ expression after treatment. Staphylococcus spp. Containing MDR genes are more likely to spread between humans and animals. From these results, carvacrol EO is a promising natural alternative to conventional antimicrobials for pathogens impacting human health and agriculture due to its potential antimicrobial effect on MDR pathogens; even in sub-lethal doses, carvacrol EO can affect their phenotypic properties and genes’ expression. Full article
(This article belongs to the Special Issue Antimicrobial, Antiviral and Anticancer Activities of Natural Products)
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12 pages, 1499 KiB  
Communication
Exposure to Bacteriophages T4 and M13 Increases Integrin Gene Expression and Impairs Migration of Human PC-3 Prostate Cancer Cells
by Swapnil Ganesh Sanmukh, Nilton J. Santos, Caroline Nascimento Barquilha, Sérgio Alexandre Alcantara dos Santos, Bruno Oliveira Silva Duran, Flávia Karina Delella, Andrei Moroz, Luis Antonio Justulin, Hernandes F. Carvalho and Sérgio Luis Felisbino
Antibiotics 2021, 10(10), 1202; https://doi.org/10.3390/antibiotics10101202 - 3 Oct 2021
Cited by 10 | Viewed by 3321
Abstract
The interaction between bacteriophages and integrins has been reported in different cancer cell lines, and efforts have been undertaken to understand these interactions in tumor cells along with their possible role in gene alterations, with the aim to develop new cancer therapies. Here, [...] Read more.
The interaction between bacteriophages and integrins has been reported in different cancer cell lines, and efforts have been undertaken to understand these interactions in tumor cells along with their possible role in gene alterations, with the aim to develop new cancer therapies. Here, we report that the non-specific interaction of T4 and M13 bacteriophages with human PC-3 cells results in differential migration and varied expression of different integrins. PC-3 tumor cells (at 70% confluence) were exposed to 1 × 107 pfu/mL of either lytic T4 bacteriophage or filamentous M13 bacteriophage. After 24 h of exposure, cells were processed for a histochemical analysis, wound-healing migration assay, and gene expression profile using quantitative real-time PCR (qPCR). qPCR was performed to analyze the expression profiles of integrins ITGAV, ITGA5, ITGB1, ITGB3, and ITGB5. Our findings revealed that PC-3 cells interacted with T4 and M13 bacteriophages, with significant upregulation of ITGAV, ITGA5, ITGB3, ITGB5 genes after phage exposure. PC-3 cells also exhibited reduced migration activity when exposed to either T4 or M13 phages. These results suggest that wildtype bacteriophages interact non-specifically with PC-3 cells, thereby modulating the expression of integrin genes and affecting cell migration. Therefore, bacteriophages have future potential applications in anticancer therapies. Full article
(This article belongs to the Special Issue Antimicrobial, Antiviral and Anticancer Activities of Natural Products)
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8 pages, 1601 KiB  
Article
Paralemnolins X and Y, New Antimicrobial Sesquiterpenoids from the Soft Coral Paralemnalia thyrsoide
by Abdelsamed I. Elshamy, Tarik A. Mohamed, Eman M. Elkady, Ibrahim A. Saleh, Ahmed A. El-Beih, Montaser A. Alhammady, Shinji Ohta, Akemi Umeyama, Paul W. Paré and Mohamed-Elamir F. Hegazy
Antibiotics 2021, 10(10), 1158; https://doi.org/10.3390/antibiotics10101158 - 24 Sep 2021
Cited by 8 | Viewed by 2248
Abstract
The organic extracts of the Red Sea soft coral Paralemnalia thyrsoides has led to the identification of two neolemnane-type sesquiterpenoids: paralemnolins X and Y (1, 2). In addition to these newly characterized compounds, ten known metabolites (3–12 [...] Read more.
The organic extracts of the Red Sea soft coral Paralemnalia thyrsoides has led to the identification of two neolemnane-type sesquiterpenoids: paralemnolins X and Y (1, 2). In addition to these newly characterized compounds, ten known metabolites (3–12) were isolated. Previously reported compounds were elucidated by literature comparison of spectroscopic data (1D and 2D NMR as well as MS data). In vitro antimicrobial activity was investigated for compounds (1–12) against Staphylococcus aureus, Escherichia coli, Candida albicans and Aspergillus niger. Compound 5 showed antimicrobial activity against all assayed microorganisms. Full article
(This article belongs to the Special Issue Antimicrobial, Antiviral and Anticancer Activities of Natural Products)
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12 pages, 3810 KiB  
Article
Anti-Cancer and Anti-Inflammatory Potential of the Green Synthesized Silver Nanoparticles of the Red Sea Sponge Phyllospongia lamellosa Supported by Metabolomics Analysis and Docking Study
by Areej A. Al-Khalaf, Hossam M. Hassan, Aisha M Alrajhi, Rania Ali El Hadi Mohamed and Wael N. Hozzein
Antibiotics 2021, 10(10), 1155; https://doi.org/10.3390/antibiotics10101155 - 24 Sep 2021
Cited by 10 | Viewed by 2491
Abstract
Background: The Red Sea sponges have been endorsed as a plentiful source of bioactive compounds with promising anti-cancer and anti-inflammatory activities; therefore, exploring their potential as a source of anti-cancer metabolites has stimulated a growing research interest. Purpose: To investigate the anti-cancer and [...] Read more.
Background: The Red Sea sponges have been endorsed as a plentiful source of bioactive compounds with promising anti-cancer and anti-inflammatory activities; therefore, exploring their potential as a source of anti-cancer metabolites has stimulated a growing research interest. Purpose: To investigate the anti-cancer and anti-inflammatory potential of the Red Sea sponges, in their bulk and silver nanostructure. Metabolomics analysis of the selected sponge followed by molecular docking studies, will be conducted to explore and predict the secondary metabolites that might provide its capability of inhibiting cancer. Materials and Methods: We prepared a chloroform extract (CE) and ethyl acetate extract (EE) of the Red Sea sponge Phyllospongia lamellosa synthesized silver nanoparticles. The prepared silver nanoparticles were characterized through UV–vis spectrophotometric, transmission electron microscopy (TEM), and Fourier-transform infrared spectroscopy (FTIR) analyses. Testing for their anti-cancer activities was performed against MCF-7, MDB-231, and MCF-10A cells. Anti-inflammatory activity against COX-1 and 2 was assessed. Furthermore, liquid chromatography–mass spectrometry (LC–MS)-based metabolomics analysis and molecular docking were also applied. Full article
(This article belongs to the Special Issue Antimicrobial, Antiviral and Anticancer Activities of Natural Products)
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34 pages, 19233 KiB  
Article
Effectiveness of Natural Antioxidants against SARS-CoV-2? Insights from the In-Silico World
by Muhammad Fayyaz ur Rehman, Shahzaib Akhter, Aima Iram Batool, Zeliha Selamoglu, Mustafa Sevindik, Rida Eman, Muhammad Mustaqeem, Muhammad Safwan Akram, Fariha Kanwal, Changrui Lu and Mehwish Aslam
Antibiotics 2021, 10(8), 1011; https://doi.org/10.3390/antibiotics10081011 - 20 Aug 2021
Cited by 50 | Viewed by 5548
Abstract
The SARS CoV-2 pandemic has affected millions of people around the globe. Despite many efforts to find some effective medicines against SARS CoV-2, no established therapeutics are available yet. The use of phytochemicals as antiviral agents provides hope against the proliferation of SARS-CoV-2. [...] Read more.
The SARS CoV-2 pandemic has affected millions of people around the globe. Despite many efforts to find some effective medicines against SARS CoV-2, no established therapeutics are available yet. The use of phytochemicals as antiviral agents provides hope against the proliferation of SARS-CoV-2. Several natural compounds were analyzed by virtual screening against six SARS CoV-2 protein targets using molecular docking simulations in the present study. More than a hundred plant-derived secondary metabolites have been docked, including alkaloids, flavonoids, coumarins, and steroids. SARS CoV-2 protein targets include Main protease (MPro), Papain-like protease (PLpro), RNA-dependent RNA polymerase (RdRp), Spike glycoprotein (S), Helicase (Nsp13), and E-Channel protein. Phytochemicals were evaluated by molecular docking, and MD simulations were performed using the YASARA structure using a modified genetic algorithm and AMBER03 force field. Binding energies and dissociation constants allowed the identification of potentially active compounds. Ligand-protein interactions provide an insight into the mechanism and potential of identified compounds. Glycyrrhizin and its metabolite 18-β-glycyrrhetinic acid have shown a strong binding affinity for MPro, helicase, RdRp, spike, and E-channel proteins, while a flavonoid Baicalin also strongly binds against PLpro and RdRp. The use of identified phytochemicals may help to speed up the drug development and provide natural protection against SARS-CoV-2. Full article
(This article belongs to the Special Issue Antimicrobial, Antiviral and Anticancer Activities of Natural Products)
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23 pages, 12007 KiB  
Article
Non-β-Lactam Allosteric Inhibitors Target Methicillin-Resistant Staphylococcus aureus: An In Silico Drug Discovery Study
by Mahmoud A. A. Ibrahim, Khlood A. A. Abdeljawaad, Alaa H. M. Abdelrahman, Othman R. Alzahrani, Fahad M. Alshabrmi, Esraa Khalaf, Mahmoud F. Moustafa, Faris Alrumaihi, Khaled S. Allemailem, Mahmoud E. S. Soliman, Paul W. Paré, Mohamed-Elamir F. Hegazy and Mohamed A. M. Atia
Antibiotics 2021, 10(8), 934; https://doi.org/10.3390/antibiotics10080934 - 1 Aug 2021
Cited by 23 | Viewed by 5002
Abstract
Penicillin-binding proteins (PBPs) catalyze the final stages for peptidoglycan cell-wall bio-synthesis. Mutations in the PBP2a subunit can attenuate β-lactam antibiotic activity, resulting in unimpeded cell-wall formation and methicillin-resistant Staphylococcus aureus (MRSA). A double mutation in PBP2a (i.e., N146K and E150K) is resistant [...] Read more.
Penicillin-binding proteins (PBPs) catalyze the final stages for peptidoglycan cell-wall bio-synthesis. Mutations in the PBP2a subunit can attenuate β-lactam antibiotic activity, resulting in unimpeded cell-wall formation and methicillin-resistant Staphylococcus aureus (MRSA). A double mutation in PBP2a (i.e., N146K and E150K) is resistant to β-lactam inhibitors; however, (E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl) benzoic acid (QNZ), a heterocyclic antibiotic devoid of a β-lactam ring, interacts non-covalently with PBP2a allosteric site and inhibits PBP enzymatic activity. In the search for novel inhibitors that target this PBP2a allosteric site in acidic medium, an in silico screening was performed. Chemical databases including eMolecules, ChEMBL, and ChEBI were virtually screened for candidate inhibitors with a physicochemical similarity to QNZ. PBP2a binding affinities from the screening were calculated based on molecular docking with co-crystallized ligand QNZ serving as a reference. Molecular minimization calculations were performed for inhibitors with docking scores lower than QNZ (calc. −8.3 kcal/mol) followed by combined MD simulations and MM-GBSA binding energy calculations. Compounds eMol26313223 and eMol26314565 exhibited promising inhibitor activities based on binding affinities (ΔGbinding) that were twice that of QNZ (−38.5, −34.5, and −15.4 kcal/mol, respectively). Structural and energetic analyses over a 50 ns MD simulation revealed high stability for the inhibitors when complexed with the double mutated PBP2a. The pharmacokinetic properties of the two inhibitors were predicted using an in silico ADMET analysis. Calculated binding affinities hold promise for eMol26313223 and eMol26314565 as allosteric inhibitors of PBP2a in acidic medium and establish that further in vitro and in vivo inhibition experimentation is warranted. Full article
(This article belongs to the Special Issue Antimicrobial, Antiviral and Anticancer Activities of Natural Products)
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19 pages, 5170 KiB  
Article
Strawberry and Ginger Silver Nanoparticles as Potential Inhibitors for SARS-CoV-2 Assisted by In Silico Modeling and Metabolic Profiling
by Mohammad M. Al-Sanea, Narek Abelyan, Mohamed A. Abdelgawad, Arafa Musa, Mohammed M. Ghoneim, Tarfah Al-Warhi, Nada Aljaeed, Ohoud J. Alotaibi, Taghreed S. Alnusaire, Sayed F. Abdelwahab, Aya Helmy, Usama Ramadan Abdelmohsen and Khayrya A. Youssif
Antibiotics 2021, 10(7), 824; https://doi.org/10.3390/antibiotics10070824 - 6 Jul 2021
Cited by 36 | Viewed by 5923
Abstract
SARS-CoV-2 (COVID-19), a novel coronavirus causing life-threatening pneumonia, caused a pandemic starting in 2019 and caused unprecedented economic and health crises all over the globe. This requires the rapid discovery of anti-SARS-CoV-2 drug candidates to overcome this life-threatening pandemic. Strawberry (Fragaria ananassa [...] Read more.
SARS-CoV-2 (COVID-19), a novel coronavirus causing life-threatening pneumonia, caused a pandemic starting in 2019 and caused unprecedented economic and health crises all over the globe. This requires the rapid discovery of anti-SARS-CoV-2 drug candidates to overcome this life-threatening pandemic. Strawberry (Fragaria ananassa Duch.) and ginger (Zingiber officinale) methanolic extracts were used for silver nanoparticle (AgNPs) synthesis to explore their SARS-CoV-2 inhibitory potential. Moreover, an in silico study was performed to explore the possible chemical compounds that might be responsible for the anti-SARS-CoV-2 potential. The characterization of the green synthesized AgNPs was carried out with transmission electron microscope (TEM), Fourier-transform infrared, spectroscopy ultraviolet-visible spectroscopy, zeta potential, and a dynamic light-scattering technique. The metabolic profiling of strawberry and ginger methanolic extract was assessed using liquid chromatography coupled with high-resolution mass spectrometry. The antiviral potential against SARS-CoV-2 was evaluated using an MTT assay. Moreover, in silico modeling and the molecular dynamic study were conducted via AutoDock Vina to demonstrate the potential of the dereplicated compounds to bind to some of the SARS-CoV-2 proteins. The TEM analysis of strawberry and ginger AgNPs showed spherical nanoparticles with mean sizes of 5.89 nm and 5.77 nm for strawberry and ginger, respectively. The UV-Visible spectrophotometric analysis showed an absorption peak at λmax of 400 nm for strawberry AgNPs and 405 nm for ginger AgNPs. The Zeta potential values of the AgNPs of the methanolic extract of strawberry was −39.4 mV, while for AgNPs of ginger methanolic extract it was −42.6 mV, which indicates a high stability of the biosynthesized nanoparticles. The strawberry methanolic extract and the green synthesized AgNPs of ginger showed the highest antiviral activity against SARS-CoV-2. Dereplication of the secondary metabolites from the crude methanolic extracts of strawberry and ginger resulted in the annotation of different classes of compounds including phenolic, flavonoids, fatty acids, sesquiterpenes, triterpenes, sterols, and others. The docking study was able to predict the different patterns of interaction between the different compounds of strawberry and ginger with seven SARS-CoV-2 protein targets including five viral proteins (Mpro, ADP ribose phosphatase, NSP14, NSP16, PLpro) and two humans (AAK1, Cathepsin L). The molecular docking and dynamics simulation study showed that neohesperidin demonstrated the potential to bind to both human AAK1 protein and SARS-CoV-2 NSP16 protein, which makes this compound of special interest as a potential dual inhibitor. Overall, the present study provides promise for Anti-SARS-CoV-2 green synthesized AgNPs, which could be developed in the future into a new anti-SARS-CoV-2 drug. Full article
(This article belongs to the Special Issue Antimicrobial, Antiviral and Anticancer Activities of Natural Products)
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18 pages, 6557 KiB  
Article
Cnicin as an Anti-SARS-CoV-2: An Integrated In Silico and In Vitro Approach for the Rapid Identification of Potential COVID-19 Therapeutics
by Hani A. Alhadrami, Ahmed M. Sayed, Hossam M. Hassan, Khayrya A. Youssif, Yasser Gaber, Yassmin Moatasim, Omnia Kutkat, Ahmed Mostafa, Mohamed Ahmed Ali, Mostafa E. Rateb, Usama Ramadan Abdelmohsen and Noha M. Gamaleldin
Antibiotics 2021, 10(5), 542; https://doi.org/10.3390/antibiotics10050542 - 7 May 2021
Cited by 17 | Viewed by 5162
Abstract
Since the emergence of the SARS-CoV-2 pandemic in 2019, it has remained a significant global threat, especially with the newly evolved variants. Despite the presence of different COVID-19 vaccines, the discovery of proper antiviral therapeutics is an urgent necessity. Nature is considered as [...] Read more.
Since the emergence of the SARS-CoV-2 pandemic in 2019, it has remained a significant global threat, especially with the newly evolved variants. Despite the presence of different COVID-19 vaccines, the discovery of proper antiviral therapeutics is an urgent necessity. Nature is considered as a historical trove for drug discovery, especially in global crises. During our efforts to discover potential anti-SARS CoV-2 natural therapeutics, screening our in-house natural products and plant crude extracts library led to the identification of C. benedictus extract as a promising candidate. To find out the main chemical constituents responsible for the extract’s antiviral activity, we utilized recently reported SARS CoV-2 structural information in comprehensive in silico investigations (e.g., ensemble docking and physics-based molecular modeling). As a result, we constructed protein–protein and protein–compound interaction networks that suggest cnicin as the most promising anti-SARS CoV-2 hit that might inhibit viral multi-targets. The subsequent in vitro validation confirmed that cnicin could impede the viral replication of SARS CoV-2 in a dose-dependent manner, with an IC50 value of 1.18 µg/mL. Furthermore, drug-like property calculations strongly recommended cnicin for further in vivo and clinical experiments. The present investigation highlighted natural products as crucial and readily available sources for developing antiviral therapeutics. Additionally, it revealed the key contributions of bioinformatics and computer-aided modeling tools in accelerating the discovery rate of potential therapeutics, particularly in emergency times like the current COVID-19 pandemic. Full article
(This article belongs to the Special Issue Antimicrobial, Antiviral and Anticancer Activities of Natural Products)
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17 pages, 2817 KiB  
Article
Potential Anticancer Lipoxygenase Inhibitors from the Red Sea-Derived Brown Algae Sargassum cinereum: An In-Silico-Supported In-Vitro Study
by Sami I. Alzarea, Abeer H. Elmaidomy, Hani Saber, Arafa Musa, Mohammad M. Al-Sanea, Ehab M. Mostafa, Omnia Magdy Hendawy, Khayrya A. Youssif, Abdullah S. Alanazi, Metab Alharbi, Ahmed M. Sayed and Usama Ramadan Abdelmohsen
Antibiotics 2021, 10(4), 416; https://doi.org/10.3390/antibiotics10040416 - 10 Apr 2021
Cited by 23 | Viewed by 3206
Abstract
LC-MS-assisted metabolomic profiling of the Red Sea-derived brown algae Sargassum cinereum “Sargassaceae” dereplicated eleven compounds 1–11. Further phytochemical investigation afforded two new aryl cresol 12–13, along with eight known compounds 14–21. Both new metabolites, [...] Read more.
LC-MS-assisted metabolomic profiling of the Red Sea-derived brown algae Sargassum cinereum “Sargassaceae” dereplicated eleven compounds 1–11. Further phytochemical investigation afforded two new aryl cresol 12–13, along with eight known compounds 14–21. Both new metabolites, along with 19, showed moderate in vitro antiproliferative activity against HepG2, MCF-7, and Caco-2. Pharmacophore-based virtual screening suggested both 5-LOX and 15-LOX as the most probable target linked to their observed antiproliferative activity. The in vitro enzyme assays revealed 12 and 13 were able to inhibit 5-LOX more preferentially than 15-LOX, while 19 showed a convergent inhibitory activity toward both enzymes. Further in-depth in silico investigation revealed the molecular interactions inside both enzymes’ active sites and explained the varying inhibitory activity for 12 and 13 toward 5-LOX and 15-LOX. Full article
(This article belongs to the Special Issue Antimicrobial, Antiviral and Anticancer Activities of Natural Products)
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