Correction: Suriya et al. Integration of In Silico Strategies for Drug Repositioning towards P38α Mitogen-Activated Protein Kinase (MAPK) at the Allosteric Site. Pharmaceutics 2022, 14, 1461

Abstract

Figures

Full text

Error in Figure and Table

In the original publication [1], there was a mistake in the structure of Nilotinib; the oxygen at the amide group was changed to an -OH group. It occurred from the post-docking step and was used as an initial structure for MD simulations. So, we re-performed the calculations on Nilotinib and corrected the figures to show the new results of Nilotinib. We corrected the 2D chemical structures, binding energy of ZINC6716957 (Nilotinib), intermolecular interactions of ZINC6716957 (Nilotinib), percentage of H-bond occurrence of Nilotinib, per-residue free energy decomposition of Nilotinib, and ΔG_bind_ values of ZINC6716957 (Nilotinib). The corrected items, Figure 2, Figure 3, Figure 4, Figure 5, Figure 6, Figure S3 and Figure S4 and Table 1 and Table S2, appear below.

Text Correction

The results from MD simulations of Nilotinib were re-calculated since its structure was corrected. A correction has been made to the ΔG_bind_, ΔG_RF_, and non-polar solvation effect of Nilotinib in Section 3.2. Dynamic-Based Screening and End-Point Binding Free Energy Calculations, paragraph 2:

The sentence “For screening purposes, only two hit compounds, lomitapide (ΔG_bind_ = −11.39 ± 0.05 kcal/mol) and nilotinib (ΔG_bind_ = −11.27 ± 0.03 kcal/mol) displaying a similar level of binding strength to the BIRB796, were selected for further investigation” was added in Chapter 3.2, Page 7, Line 252–254.

The sentence “Lomitapide and nilotinib showed a slightly higher ΔG_RF_ (17.01 ± 0.24 and 17.15 ± 0.17, respectively) than BIRB796 (15.60 ± 0.20), implying the relatively minute higher polar solvation in the lomitapide and nilotinib complex system” was added in Chapter 3.2, Page 8, Line 267–269.

The sentence “while nilotinib and BIRB796 demonstrated a slight reduction in the nonpolar solvation effect (−12.81 ± 0.04 and −13.63 ± 0.04, respectively)” was added in Chapter 3.2, Page 8, Line 272–274.

A correction has been made to Section 3.3. Contact Atoms and Numbers of Hydrogen Bond Formation, paragraph 1–3:

The phrase “nilotinib (396 ± 19 atoms)” was added in Chapter 3.3, Page 8, Line 289.

The sentence “the numbers of averaged H-bond interactions in BIRB796 were approximately 4 bonds while lomitapide and nilotinib were in a vicinity of 2 and 3 bonds, respectively” was added in Chapter 3.3, Page 9, Line 295–297.

The phrase “97.2% occupations” was added in Chapter 3.3, Page 9, Line 309.

The sentence “the BIRB796 and nilotinib could form an additional very strong H-bond with E71 (2 H-bonds for BIRB796 and 1 H-bond for nilotinib)” was added in Chapter 3.3, Page 9, Line 310–312.

A correction has been made to Section 3.4. Key Binding Residues, paragraph 2:

The phrase “I84” was added in Chapter 3.4, Page 10, Line 348.

The sentence “In the case of nilotinib, it was found that key amino acids contributing to its binding were mostly the same residues responsible for BIRB796 binding (E71, I84, L167, and D168)” was added in Chapter 3.4, Page 11, Line 356–358.

The sentence “Two additional residues, L74 and M109 were also observed” was added in Chapter 3.4, Page 11, Line 361.

The authors state that the scientific conclusions are unaffected. This correction was approved by the Academic Editor. The original publication has also been updated.