In silico identification of potential drug-like molecules against G glycoprotein of Nipah virus by molecular docking, DFT studies, and molecular dynamic simulation

Naeem, Iqra; Mateen, Rana Muhammad; Hassan, Syed Sibtul; Tariq, Asma; Parveen, Rukhsana; Saqib, Muhammad; Fareed, Muhammad Irfan; Hussain, Mureed; Afzal, Muhammad Sohail

doi:10.1080/07391102.2022.2115557

Cited by 6 publications

(5 citation statements)

References 45 publications

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“…NiV attachment glycoprotein (G Protein) was a critical virulent factor in charge of the host cell receptor attachment [19] including 602 amino acids [20]. The NiV-G protein, unlike most paramyxoviruses, lacks hemagglutinating and neuraminidase activity and does not attach to carbohydrate moieties [20,21].…”

Section: Nipah Attachment Glycoprotein (Niv-g)mentioning

confidence: 99%

“…Virtual screening was performed on NiV G-protein (PDB ID: 3D11) by Naeem et al [19] employing 2118 blood-brain barrier (BBB −) and 189 BBB + compounds from the gold and platinum Asinex library using a total pool of among 211,620 molecules. Molecular docking, density functional theory (DFT), and MD simulations were performed.…”

Section: Nipah G (Niv-g) Protein Target and Computational Drugmentioning

confidence: 99%

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Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads

Yang

Kar

2023

Struct Chem

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Nipah virus (NiV) is a high-lethality RNA virus from the family of Paramyxoviridae and genus Henipavirus, classified under Biosafety Level-4 (BSL-4) pathogen due to the severity of pathogenicity and lack of medications and vaccines. Direct contacts or the body fluids of infected animals are the major factor of transmission of NiV. As it is not an airborne infection, the transmission rate is relatively low. Still, mutations of the NiV in the animal reservoir over the years, followed by zoonotic transfer, can make the deadliness of the virus manifold in upcoming years. Therefore, there is no denial of the possibility of a pandemic after COVID-19 considering the severe pathogenicity of NiV, and that is why we need to be prepared with possible drugs in upcoming days. Considering the time constraints, computational aided drug design (CADD) is an efficient way to study the virus and perform the drug design and test the HITs to lead experimentally. Therefore, this review focuses primarily on NiV target proteins (covering NiV and human), experimentally tested repurposed drug details, and latest computational studies on potential lead molecules, which can be explored as potential drug candidates. Computationally identified drug candidates, including their chemical structures, docking scores, amino acid level interaction with corresponding protein, and the platform used for the studies, are thoroughly discussed. The review will offer a one-stop study to access what had been performed and what can be performed in the CADD of NiV.

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Section: Nipah Attachment Glycoprotein (Niv-g)mentioning

confidence: 99%

Section: Nipah G (Niv-g) Protein Target and Computational Drugmentioning

confidence: 99%

Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads

Yang

Kar

2023

Struct Chem

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“…As of 20.09.2023, there are 90 documents (excluding review articles) on PubMed that contain “Nipah virus (Title)” and “target (Title/abstract) or receptor (Title/abstract),” which seems to be pretty low in number as compared to the time since it is being first reported. Some of the critical targets and receptors are ephrin-B2 (39, 40), non-structural protein C (41), F protein (42), L protein (43), G glycoprotein (44, 45), nucleocapsid protein (46), V protein (47), P protein (48), W protein (48), and others. Researchers should screen natural and synthetic agents against these targets to find lead compounds.…”

Section: Future Perspectivesmentioning

confidence: 99%

Bibliometric and Temporal Trend Analysis of Nipah Virus- An Emerging Zoonotic Disease: What Do We Know So Far

Singla,

Zhang,

Singla

et al. 2023

Preprint

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Background: Nipah virus (Genus Henipavirus) was first detected in 1999, during the Malaysia-Singapore outbreak, and is an emerging bat-borne pathogen. It causes rare but fatal disease, with a 40-75% fatality rate, and clinically ranging from asymptomatic infection to fatal encephalitis. Methods: Publicly available literature, including preclinical and clinical studies, have been retrieved from PubMed, Scopus, and Web of Science. Bibliometric analysis was done using embedded tools of these search engines along with VOSviewer. Results: 601 documents from PubMed, 955 from Web of Science, and 784 from Scopus were analyzed, and we found that maximum contributions are from the USA, India, Malaysia, Australia, and Bangladesh, and in the past five years, there has been an exponential surge in the publication rate. More research and high-throughput screening are needed to explore drugs against critical targets and receptors like ephrin-B2, non-structural protein C, F protein, L protein, G glycoprotein, nucleocapsid protein, V protein, P protein, and W protein. Research for possible vaccination is underway, but the rate is not significant. Clinical studies in this direction are minimal, undermining the fatality of this lethal disease and possible outbreak. Conclusion: To our knowledge, this is the first bibliometric analysis of Nipah virus-related documents. It urgently demands expedited research in this direction before it is too late.

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“…The gold and platinum Asinex library, which contains 211620 drug-like compounds, was screened to identify potential NiV-G inhibitors. Molecular docking, density functional theory, and MD simulation studies were performed, leading to the identification of 5-( 1 1H,H)-quinolinedione as potential candidates for the prevention and treatment of NiV-related diseases [103].…”

Section: Synthetic Niv Inhibitorsmentioning

confidence: 99%

Breaking the chains: Advancements in antiviral strategies to combat Nipah virus infections

Orosco

2023

Int J One Health

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Nipah virus (NiV) is a highly pathogenic zoonotic virus that has caused several outbreaks with high fatality rates in humans and animals, thus, requiring a “One Health” approach. No specific treatment or vaccine is available for NiV infection, making the development of effective antiviral agents against this virus a critical research priority. In recent years, significant efforts have been made to identify and develop antiviral agents targeting the various stages of NiV pathogenesis. This review comprehensively discusses current research on antiviral agents against NiV. The promising results obtained with several compounds, including repurposed drugs, nucleoside analogs, phytochemicals, and multi-target inhibitors, are also highlighted. Developing effective antiviral agents against NiV remains a major challenge; however, recent advances in understanding the mechanisms of NiV pathogenesis and identifying potential targets for antiviral agents have provided hope for the future. Further research is required to identify and optimize antiviral agents with broad-spectrum activity against NiV and other related viruses.

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In silico identification of potential drug-like molecules against G glycoprotein of Nipah virus by molecular docking, DFT studies, and molecular dynamic simulation

Cited by 6 publications

References 45 publications

Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads

Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads

Bibliometric and Temporal Trend Analysis of Nipah Virus- An Emerging Zoonotic Disease: What Do We Know So Far

Breaking the chains: Advancements in antiviral strategies to combat Nipah virus infections

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