Molecular insights of hyaluronic acid-hydroxychloroquine conjugate as a promising drug in targeting SARS-CoV-2 viral proteins

Thirumalaisamy, R; Aroulmoji, V.; Iqbal, Muhammad Nasir; Deepa, M S; Sivasankar, Chandran; Khan, Riaz; Selvankumar, T.

doi:10.1016/j.molstruc.2021.130457

Cited by 21 publications

(7 citation statements)

References 70 publications

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“…Table 2. Receptor interaction with chosen phenolic compounds and RZS into the binding site in the COVID-19 main protease Considering the previous in silico studies reported in the literature, it is obvious that some amino acid residues such as Gln19, Thr24, Thr25, Thr26, Leu27, His41, Ser46, Met49, Asn119, Asn142, Gly143, His164, Met165, Glu166, Asp187, Arg188, and Gln189, might play a strong role in the inhibitory activity (Rajagopal et al, 2021;Thirumalaisamy et al, 2021).…”

Section: Resultsmentioning

confidence: 98%

Natural phenolic compounds from Satureja L. as inhibitors of COVID-19 protease (Mpro): Computational investigations

Başoğlu-Ünal,

Tufan,

Tan

2022

Int. J. Plant Based Pharm.

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Coronavirus (SARS-CoV-2) causes a new type of severe acute respiratory syndrome that first appeared in Wuhan in December 2019; it is a very fast-spreading and deadly virus. Therefore, urgent discovery or development of “lead compounds” against this virus is crucial. Natural compounds have always served as a great source, especially the use of traditional medicinal plants, in modern drug discovery. This study aimed to investigate the SARS-CoV-2 protease inhibition potential of the phenolic compounds in the genus Satureja L. The affinities of the chosen natural products were understood using molecular docking simulation against the SARS-CoV-2 protease enzyme. The study proved that three different phenolic compounds namely 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one, 2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-chromen-4-one, and 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one obtained from Satureja L. taxa were found as promising against SARS-CoV-2 main protease.

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Section: Resultsmentioning

confidence: 98%

Natural phenolic compounds from Satureja L. as inhibitors of COVID-19 protease (Mpro): Computational investigations

Başoğlu-Ünal,

Tufan,

Tan

2022

Int. J. Plant Based Pharm.

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“…Molavi et al repurposed 1760 FDA-approved drugs to Mpro and RdRp, and Rajpoot et al repurposed 291 drugs to Mpro and PLpro. More similar works include refs , , , , , , , , , , and − .…”

Section: Methods and Approachesmentioning

confidence: 97%

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

Gao¹,

Wang²,

Chen³

et al. 2022

Chem. Rev.

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Despite tremendous efforts in the past two years, our understanding of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune response, virulence, transmission, and evolution is still very limited. This limitation calls for further in-depth investigation. Computational studies have become an indispensable component in combating coronavirus disease 2019 (COVID-19) due to their low cost, their efficiency, and the fact that they are free from safety and ethical constraints. Additionally, the mechanism that governs the global evolution and transmission of SARS-CoV-2 cannot be revealed from individual experiments and was discovered by integrating genotyping of massive viral sequences, biophysical modeling of protein–protein interactions, deep mutational data, deep learning, and advanced mathematics. There exists a tsunami of literature on the molecular modeling, simulations, and predictions of SARS-CoV-2 and related developments of drugs, vaccines, antibodies, and diagnostics. To provide readers with a quick update about this literature, we present a comprehensive and systematic methodology-centered review. Aspects such as molecular biophysics, bioinformatics, cheminformatics, machine learning, and mathematics are discussed. This review will be beneficial to researchers who are looking for ways to contribute to SARS-CoV-2 studies and those who are interested in the status of the field.

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“…The in silico testing of a hyaluronan-hydroxychloroquine conjugate and a hyaluronic acid derivative was carried out to assess the antiviral activity toward different SARS-CoV-2 proteases and helicase targets. Superior binding affinity and interactions with the majority of the screened SARS-CoV-2 molecular target proteins were reported for the hyaluronan-hydroxychloroquine conjugate (Table 2) [81].…”

Section: Randomized Clinical Trialsmentioning

confidence: 95%

Polysaccharides and Lectins: A Natural Complementary Approach against the SARS-CoV-2 Pandemic

Lefter,

Balyan,

Balmus

et al. 2024

Microbiology Research

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Infection with the novel coronavirus SARS-CoV-2, the cause of coronavirus disease (COVID-19), has emerged as a global pandemic, with a high toll on casualties, economic impact, and human lifestyle. Despite the recent approval of various vaccines against the virus, challenges remain, including the limited availability of these vaccines, the prevalent rejection of vaccination by a large proportion of the population, and the recurrent appearance of new variants of the virus due to mutations. This context raises the alarm for scientists and clinicians to seek alternative and complementary therapies. In this context, natural products and their derivatives serve as reservoirs for potential therapeutic compounds that can be exploited in the research and production of antiviral drugs against COVID-19. Among these substances, lectin and polysaccharides isolated from fauna and flora emerge as complementary strategies for treating coronavirus infection. The review objective is to cover and analyze the specific role of polysaccharides and lectins and their synergy in the fight against this deadly SARS-CoV-2 virus. For this purpose, a primary literature search was conducted on Google Scholar, PubMed, and Web of Sciences using relevant keywords like “SARS-CoV-2 Variants”; “Antiviral Strategies”; “Antiviral Polysaccharides”; “Antiviral Lectins”; and “Synergistic effect”. The results demonstrate that lectins and polysaccharides exhibit antiviral activities against SARS-CoV-2 via mechanisms related to binding and steric blocking, the binding of glycan-based decoys, chemical reactions, virus particle disruption strategies, and steric blocking for competitive inhibition to block SARS-CoV-2 and its variants’ entry. In addition, this review analyzes the rationale behind combining polysaccharides and lectins, emphasizing complementary mechanisms of action. By simultaneously targeting multiple stages of the viral life cycle, this dual strategy aims to comprehensively inhibit viral propagation and enhance the durability of antiviral strategies over time.

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Molecular insights of hyaluronic acid-hydroxychloroquine conjugate as a promising drug in targeting SARS-CoV-2 viral proteins

Cited by 21 publications

References 70 publications

Natural phenolic compounds from Satureja L. as inhibitors of COVID-19 protease (Mpro): Computational investigations

Natural phenolic compounds from Satureja L. as inhibitors of COVID-19 protease (Mpro): Computational investigations

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

Polysaccharides and Lectins: A Natural Complementary Approach against the SARS-CoV-2 Pandemic

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