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Marine Compounds and Research of the Middle East 2nd Edition

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A special issue of Marine Drugs (ISSN 1660-3397).

Deadline for manuscript submissions: closed (31 December 2023) | Viewed by 7109

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Special Issue Editor

Prof. Dr. Atallah F. Ahmed

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Guest Editor

College of Pharmacy, King Saud University, Riyadh, Saudi Arabia
Interests: marine natural products; isolation; structure elucidation; drug discovery
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The Middle East (ME) has an exceptional geographical location since it connects Asia, Africa, and Europe with significant marine water bodies such as the East Mediterranean, Red Sea, Arabian Sea, Persian Gulf, Gulf of Oman, and Gulf of Aden. The ME's unique environmental and climatic (subtropical and tropical) conditions and the semi-closed nature of its most marine waters can potentially change the momentum and favor diverse biosynthetic routes. Consequently, the resulting versatile chemistry and yield of secondary metabolites in this area can represent a unique and sustainable resource for new drug leads. The growing interest of the research society in the ME countries and other countries working on ME’s samples or species as those inhabiting ME’s waters helped make the previous Special Issue fruitful.

Because of this success and the increased attention on these aspects, the editorial office of Marine Drugs is announcing the second version of this Special Issue. This matches my enthusiasm for the additional opportunities this new Issue offers, so you are welcome to submit reviews and research papers.

The research results on marine natural products of new structures and bioactivities linked to drug development, including mechanisms of action, in silico target prediction and validation, biosynthesis, and semi- or total synthesis of the related metabolites, are welcomed in this Issue. Papers on pharmaceutical research that focuses on protecting the marine environment by fostering the production of bioactive metabolites from cultured organisms (soft corals, sponges, algae, etc.), symbionts, and marine microorganisms are also encouraged.

Prof. Dr. Atallah F. Ahmed
Guest Editor

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. Marine Drugs 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

isolation & structure elucidation
bioactive marine natural products
drug development
in silico target prediction and validation
ecological impact
symbiotic marine microorganism
marine microorganism
marine invertebrates
marine algae
marine plants
chemical fingerprinting of marine organisms
marine-based nanoparticles and formula

Related Special Issue

Marine Compounds and Research of the Middle East in Marine Drugs (7 articles)

Published Papers (4 papers)

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Research

16 pages, 5945 KiB

Open AccessArticle

Marine Brown Algae-Derived Compounds as Potential Inhibitors of Japanese Encephalitis Virus RNA-Dependent RNA Polymerase

by Saud O. Alshammari

Mar. Drugs 2024, 22(2), 92; https://0-doi-org.brum.beds.ac.uk/10.3390/md22020092 - 17 Feb 2024

Viewed by 1356

Abstract

The Japanese encephalitis virus (JEV) is a mosquito-borne flavivirus that primarily affects people in Asia and seriously threatens public health. Considering the rising occurrence rates and lack of targeted antiviral treatments, it is essential to comprehend and tackle obstacles related to JEV in order to lessen its influence on world health. This investigation explores compounds derived from marine brown algae (Phaeophyceae) as potential inhibitors of JEV RNA-dependent RNA polymerase (RdRp), a critical enzyme in the virus’s replication cycle. Employing the computational virtual screen approach, four compounds, i.e., CMNPD16749, CMNPD2606, CMNPD27817, and CMNPD23662, with favorable binding energies ranging from −15.7 Kcal/mol to −13.9 kcal/mol were identified. Subsequently, through molecular docking analysis, the interactions responsible for the binding stability between the target protein and hit molecules compared to the reference molecule Galidesvir were studied. Further, through extensive molecular dynamic (MD) simulation studies at 200 ns, it was confirmed that each docked complex showed acceptable dynamic stability compared to the reference molecule. These findings were further validated using MM/PBSA free binding energy calculations, PCA analysis and free energy landscape construction. These computational findings suggested that the brown algae-derived compounds may act as an antiviral drug against JEV infection and lay a crucial foundation for future experimental studies against JEV. Full article

(This article belongs to the Special Issue Marine Compounds and Research of the Middle East 2nd Edition)

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16 pages, 3588 KiB

Open AccessArticle

Structural and Dynamical Basis of VP35-RBD Inhibition by Marine Fungi Compounds to Combat Marburg Virus Infection

by Abdullah S. Alawam, Hadil Sultan Alawam, Mohammed Merae Alshahrani, Maher S. Alwethaynani, Lina M. Alneghery and Mubarak A. Alamri

Mar. Drugs 2024, 22(1), 34; https://0-doi-org.brum.beds.ac.uk/10.3390/md22010034 - 03 Jan 2024

Cited by 1 | Viewed by 1600

Abstract

The Marburg virus (MBV), a deadly pathogen, poses a serious threat to world health due to the lack of effective treatments, calling for an immediate search for targeted and efficient treatments. In this study, we focused on compounds originating from marine fungi in order to identify possible inhibitory compounds against the Marburg virus (MBV) VP35-RNA binding domain (VP35-RBD) using a computational approach. We started with a virtual screening procedure using the Lipinski filter as a guide. Based on their docking scores, 42 potential candidates were found. Four of these compounds—CMNPD17596, CMNPD22144, CMNPD25994, and CMNPD17598—as well as myricetin, the control compound, were chosen for re-docking analysis. Re-docking revealed that these particular compounds had a higher affinity for MBV VP35-RBD in comparison to the control. Analyzing the chemical interactions revealed unique binding properties for every compound, identified by a range of Pi–cation interactions and hydrogen bond types. We were able to learn more about the dynamic behaviors and stability of the protein–ligand complexes through a 200-nanosecond molecular dynamics simulation, as demonstrated by the compounds’ consistent RMSD and RMSF values. The multidimensional nature of the data was clarified by the application of principal component analysis, which suggested stable conformations in the complexes with little modification. Further insight into the energy profiles and stability states of these complexes was also obtained by an examination of the free energy landscape. Our findings underscore the effectiveness of computational strategies in identifying and analyzing potential inhibitors for MBV VP35-RBD, offering promising paths for further experimental investigations and possible therapeutic development against the MBV. Full article

(This article belongs to the Special Issue Marine Compounds and Research of the Middle East 2nd Edition)

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16 pages, 5520 KiB

Open AccessArticle

A Multifaceted Computational Approach to Understanding the MERS-CoV Main Protease and Brown Algae Compounds’ Interaction

by Hattan S. Gattan, Maha Mahmoud Alawi, Leena H. Bajrai, Thamir A. Alandijany, Isra M. Alsaady, Mai M. El-Daly, Vivek Dhar Dwivedi and Esam I. Azhar

Mar. Drugs 2023, 21(12), 626; https://0-doi-org.brum.beds.ac.uk/10.3390/md21120626 - 30 Nov 2023

Cited by 3 | Viewed by 1395

Abstract

Middle East Respiratory Syndrome (MERS) is a viral respiratory disease caused b a special type of coronavirus called MERS-CoV. In the search for effective substances against the MERS-CoV main protease, we looked into compounds from brown algae, known for their medicinal benefits. From a set of 1212 such compounds, our computer-based screening highlighted four—CMNPD27819, CMNPD1843, CMNPD4184, and CMNPD3156. These showed good potential in how they might attach to the MERS-CoV protease, comparable to a known inhibitor. We confirmed these results with multiple computer tests. Studies on the dynamics and steadiness of these compounds with the MERS-CoV protease were performed using molecular dynamics (MD) simulations. Metrics like RMSD and RMSF showed their stability. We also studied how these compounds and the protease interact in detail. An analysis technique, PCA, showed changes in atomic positions over time. Overall, our computer studies suggest brown algae compounds could be valuable in fighting MERS. However, experimental validation is needed to prove their real-world effectiveness. Full article

(This article belongs to the Special Issue Marine Compounds and Research of the Middle East 2nd Edition)

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17 pages, 2706 KiB

Open AccessArticle

Phytochemical Investigation of Three Cystoseira Species and Their Larvicidal Activity Supported with In Silico Studies

by Shaza H. Aly, Ahmed M. Elissawy, Dina Salah, Nawal Abdulaziz Alfuhaid, Ola H. Zyaan, Hany I. Mohamed, Abdel Nasser B. Singab and Shaimaa M. Farag

Mar. Drugs 2023, 21(2), 117; https://0-doi-org.brum.beds.ac.uk/10.3390/md21020117 - 10 Feb 2023

Cited by 14 | Viewed by 2155

Abstract

Culex pipiens mosquitoes are transmitters of many viruses and are associated with the transmission of many diseases, such as filariasis and avian malaria, that have a high rate of mortality. The current study draws attention to the larvicidal efficacy of three methanolic algal extracts, Cystoseira myrica, C. trinodis, and C. tamariscifolia, against the third larval instar of Cx. pipiens. The UPLC-ESI-MS analysis of three methanol fractions of algal samples led to the tentative characterization of twelve compounds with different percentages among the three samples belonging to phenolics and terpenoids. Probit analysis was used to calculate the lethal concentrations (LC₅₀ and LC₉₀). The highest level of toxicity was attained after treatment with C. myrica extract using a lethal concentration 50 (LC₅₀) of 105.06 ppm, followed by C. trinodis (135.08 ppm), and the lowest level of toxicity was achieved by C. tamariscifolia (138.71 ppm) after 24 h. The elevation of glutathione-S-transferase (GST) and reduction of acetylcholine esterase (AChE) enzymes confirm the larvicidal activity of the three algal extracts. When compared to untreated larvae, all evaluated extracts revealed a significant reduction in protein, lipid, and carbohydrate contents, verifying their larvicidal effectiveness. To further support the observed activity, an in silico study for the identified compounds was carried out on the two tested enzymes. Results showed that the identified compounds and the tested enzymes had excellent binding affinities for each other. Overall, the current work suggests that the three algal extractions are a prospective source for the development of innovative, environmentally friendly larvicides. Full article

(This article belongs to the Special Issue Marine Compounds and Research of the Middle East 2nd Edition)

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