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Dengue virus is one of the most significant emerging viruses that cause dengue fever, dengue hemorrhagic disease and dengue shock syndrome, threatening one-third of the world’s population. There are currently no vaccinations or antiviral therapies available for this disease. Dengue virus protease (NS2B-NS3pro) is a therapeutic target since it is essential for viral processing and replication. The study aimed to describe an in-silico analysis to uncover efficient Dengue virus inhibitors. In this work, we used computer-assisted virtual screening, ADMET and molecular dynamics-based analysis focus using the NS2B-NS3 protease to find effective Dengue virus inhibitors. Through literature mining, forty-seven phytochemicals from Artocarpus heterophyllus (Jackfruit) were retrieved and screened against the targeted protein. According to their binding free energy in MM-GBSA, Oxidihydroartocarpesin (-36.19 kcal/mole), Cyanomaclurin (-34.09 kcal/mole) and Dihydromorin (-32.44 kcal/mole) were expected to be potent inhibitors of the NS2B-NS3 protease. These ligands showed several noncovalent interactions with the catalytic triad (His51-Asp75-Ser135), required for the target protein inhibition. Notably, the ligand-bound complexes exhibited lower RMSD values (≈ 0.18–0.25 nm) compared to the apo protein (≈ 0.30 nm), indicating enhanced structural stability upon ligand binding. RMSF analysis further demonstrated reduced flexibility around the catalytic residues His51, Asp75, and Ser135 in the presence of the selected phytochemicals, while stable radius of gyration and solvent-accessible surface area profiles confirmed compact and well maintained protein-ligand conformations throughout the simulation period. Additionally, the ligand-bound systems maintained a consistent radius of gyration (~ 1.85–1.90 nm) and sustained an average of 3–6 intermolecular hydrogen bonds throughout the simulation, further supporting the structural integrity and dynamic stability of the complexes relative to the apo form. As a consequence, our computational analysis may be useful in the future development of Dengue Virus inhibitors.

Background: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has fomented a climate of fear worldwide due to its rapidly spreading nature, and high mortality rate. The World Health Organization (WHO) declared it as a global pandemic on 11 th March, 2020. Many endeavors have been made to find appropriate medications to restrain the SARS CoV-2 infection from spreading but there is no specific antiviral therapy to date. However, a computer-aided drug design approach can be an alternative to identify probable drug candidates within a short time. SARS-CoV-2 main protease is a proven drug target, and it plays a pivotal role in viral replication and transcription. Methods: In this study, we identified a total of 114 essential oil compounds as a feasible anti-SARS-CoV-2 agent from several online reservoirs. These compounds were screened by incorporating ADMET profiling, molecular docking, and 50 ns of molecular dynamics simulation to identify potential drug candidates against the SARS-CoV-2 main protease. The crystallized SARS-CoV-2 main protease structure was collected from the RCSB PDB database (PDB ID 6LU7). Results: According to the results of the ADMET study, none of the compounds have any side effects that could reduce their druglikeness or pharmacokinetic properties. Out of 114 compounds, we selected bisabololoxide B, eremanthin, and leptospermone as our top drug candidates based on their higher binding affinity scores, and strong interaction with the Cys 145-His 41 catalytic dyad. Finally, the molecular dynamics simulation was implemented to evaluate the structural stability of the ligand-receptor complex. MD simulations disclosed that all the hits showed conformational stability compared to the positive control α-ketoamide. Conclusions : Our study showed that the top three hits might work as potential anti-SARS-CoV-2 agents, which can pave the way for discovering new drugs, but for experimental validation, they will require more in vivo trials.

Background: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has fomented a climate of fear worldwide due to its rapidly spreading nature, and high mortality rate. The World Health Organization declared it a global pandemic on 11 March 2020 . Many endeavors have been made to find appropriate medications to restrain the SARS-CoV-2 infection from spreading but there is no specific antiviral therapy to date. However, a computer-aided drug design approach can be an alternative to identify probable drug candidates within a short time. SARS-CoV-2 main protease is a proven drug target, and it plays a pivotal role in viral replication and transcription. Methods: In this study, we identified a total of 114 essential oil compounds as a feasible anti-SARS-CoV-2 agent from several online reservoirs. These compounds were screened by incorporating absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling , molecular docking, and 50 ns of molecular dynamics simulation to identify potential drug candidates . The crystallized SARS-CoV-2 main protease structure was collected from the Research Collaboratory for Structural Bioinformatics Protein Data Bank database (Protein Data Bank ID 6LU7) . Results: According to the results of the ADMET study, none of the compounds have any side effects that could reduce their druglikeness or pharmacokinetic properties. Among 114 compounds, we selected bisabololoxide B, eremanthin, and leptospermone as top drug candidates based on their higher binding affinity scores, and strong interaction with the Cys 145-His 41 catalytic dyad. Finally, the molecular dynamics simulation was implemented to evaluate the structural stability of the ligand-receptor complex. Molecular dynamics simulation disclosed that all the hits showed conformational stability compared to the positive control α-ketoamide. Conclusions:  Our study showed that the top three hits might work as potential anti-SARS-CoV-2 agents, which can pave the way for discovering new drugs, but further in vivo trials will require for experimental validation.

Background: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has fomented a climate of fear worldwide due to its rapidly spreading nature, and high mortality rate. The World Health Organization (WHO) declared it as a global pandemic on 11 th March, 2020. Many endeavors have been made to find appropriate medications to restrain the SARS CoV-2 infection from spreading but there is no specific antiviral therapy to date. However, a computer-aided drug design approach can be an alternative to identify probable drug candidates within a short time. SARS-CoV-2 main protease is a proven drug target, and it plays a pivotal role in viral replication and transcription. Methods: In this study, we identified a total of 114 essential oil compounds as a feasible anti-SARS-CoV-2 agent from several online reservoirs. These compounds were screened by incorporating ADMET profiling, molecular docking, and 50 ns of molecular dynamics simulation to identify potential drug candidates against the SARS-CoV-2 main protease. The crystallized SARS-CoV-2 main protease structure was collected from the RCSB PDB database (PDB ID 6LU7). Results: According to the results of the ADMET study, none of the compounds have any side effects that could reduce their druglikeness or pharmacokinetic properties. Out of 114 compounds, we selected bisabololoxide B, eremanthin, and leptospermone as our top drug candidates based on their higher binding affinity scores, and strong interaction with the Cys 145-His 41 catalytic dyad. Finally, the molecular dynamics simulation was implemented to evaluate the structural stability of the ligand-receptor complex. MD simulations disclosed that all the hits showed conformational stability compared to the positive control α-ketoamide. Conclusion s : Our study showed that the top three hits might work as potential anti-SARS-CoV-2 agents, which can pave the way for discovering new drugs, but for experimental validation, they will require more in vivo trials.