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Fig 1.

Schematic diagram of the utilized computational techniques for screening the SuperDRUG2 database against EBNA1.

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Fig 1 Expand

Fig 2.

3D superimposition of the native structure (purple) and the anticipated docking pose (grey) of KWG against EBNA1.

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Fig 2 Expand

Table 1.

The computed quick and high-accuracy docking scores, and binding features for the most promising 10 drug candidates and KWG against EBNA1 a.

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Table 1 Expand

Fig 3.

2D interaction diagram for (a) bezitramide (SD000308), (b) glyburide (SD001170), (c) glisentide (SD001159), (d) glimepiride (SD001156), and (e) KWG complexed with EBNA1.

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Fig 3 Expand

Fig 4.

Computed binding energies for the KWG and the top potent drug candidates bound with EBNA1 over 5 ns MDS in implicit and 10 ns, 25 ns, 100 ns, and 200 ns MDS in explicit water solvents.

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Fig 4 Expand

Fig 5.

(a) Binding affinity components and (b) 3D representation of the average structure of (i) bezitramide (SD000308), (ii) glyburide (SD001170), (iii) glisentide (SD001159), and (iv) glimepiride (SD001156) bound with EBNA1 over 200 ns MDS.

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Fig 5 Expand

Fig 6.

Illustration of per-residue energy decomposition analysis for bezitramide (SD000308)-, glyburide (SD001170)-, glisentide (SD001159)-, glimepiride (SD001156)-, and KWG-EBNA1 complexes over 200 ns MDS.

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Fig 6 Expand

Fig 7.

(a) Binding energy analysis, (b) CoM distance, and (c) RMSD of bezitramide (SD000308) (blue), glyburide (SD001170) (mauve), glisentide (SD001159) (green), glimepiride (SD001156) (dark yellow), and KWG (grey) towards EBNA1 throughout 200 ns MDS.

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Fig 7 Expand

Fig 8.

Number of H-bonds for (a) bezitramide (SD000308), (b) glyburide (SD001170), (c) glisentide (SD001159), (d) glimepiride (SD001156), and (e) KWG complexed with EBNA1 over 200 ns MDS.

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Fig 8 Expand

Fig 9.

(a) RMSF and (b) Rg of apo-EBNA1 (orange), bezitramide (SD000308)-EBNA1 (blue), glyburide (SD001170)-EBNA1 (mauve), glisentide (SD001159)-EBNA1 (green), glimepiride (SD001156)-EBNA1 (dark yellow), and KWG-EBNA1 (grey) over 200 ns MDS.

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Fig 9 Expand

Fig 10.

MEP maps of the final trajectory of (a) bezitramide (SD000308), (b) glyburide (SD001170), (c) glisentide (SD001159), (d) glimepiride (SD001156), and (e) KWG.

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Fig 10 Expand

Fig 11.

HOMO and LUMO plots of (a) bezitramide (SD000308), (b) glyburide (SD001170), (c) glisentide (SD001159), (d) glimepiride (SD001156), and (e) KWG.

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Fig 11 Expand

Table 2.

EHOMO, ELUMO, and Egap values of the most promising drug candidates and KWG.

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Table 2 Expand

Table 3.

Global indices reactivity parameters of the inspected drug candidates and KWG.

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Table 3 Expand