Aim: SARS-CoV-2 caused more than 3.8 million deaths according to the WHO. In this urgent circumstance, we aimed at screening out potential inhibitors targeting the main protease of SARS-CoV-2. Materials & methods: An in-house carboline and quinoline database including carboline, quinoline and their derivatives was established. A virtual screening in carboline and quinoline database, 50 ns molecular dynamics simulations and molecular mechanics Poisson−Boltzmann surface area calculations were carried out. Results: The top 12 molecules were screened out preliminarily. The molecular mechanics Poisson−Boltzmann surface area ranking showed that p59_7m, p12_7e, p59_7k stood out with the lowest binding energies of -24.20, -17.98, -17.67 kcal/mol, respectively. Conclusion: The study provides powerful in silico results that indicate the selected molecules are valuable for further evaluation as SARS-CoV-2 main protease inhibitors.
【저자키워드】 SARS-CoV-2, main protease, Virtual screening, MD simulation, MM-PBSA, carboline, dPCA, 【초록키워드】 in silico, database, protease inhibitors, binding energy, death, molecular, inhibitor, material, derivative, lowest, selected, carried, screened, provide, the WHO, 【제목키워드】 database, SARS-CoV-2 main protease, inhibitor,