Identification of promising methionine aminopeptidase enzyme inhibitors: A combine study of comprehensive virtual screening and dynamics simulation study

Alabbas, Alhumaidi B.

doi:10.1016/j.jsps.2023.101745

Cited by 2 publications

(1 citation statement)

References 60 publications

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“…The evolving nature of ligand responsiveness to the protein milieu during engagement was particularly evident in compounds such as CMNPD27819 and CMNPD1843, which displayed dynamic shifts in hydrogen bond formations over the simulation period. This adaptive nature is instrumental for therapeutic agents as it ensures their efficacy in dynamic physiological environments [33,34].…”

Section: Discussionmentioning

confidence: 99%

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

Gattan,

Mahmoud Alawi,

Bajrai

et al. 2023

Marine Drugs

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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.

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Section: Discussionmentioning

confidence: 99%