Table 1.

Docking result (kcal/mol) and binding affinity (kcal/mol) estimation of top 14 candidates.

PubChem CID	Glide ligand efficiency	XP GScore	Glide evdw	Glide ecoul	Glide energy	Glide emodel	MMGBSA ΔG bind
5280343	–0.404	–8.916	–33.982	–8.344	–42.327	–55.652	–40.39
586373	–0.314	–8.476	–33.129	–12.172	–45.301	–59.218	–46.37
5281672	–0.365	–8.439	–36.917	–7.311	–44.228	–54.131	–46.96
5280681	–0.354	–8.178	–34.079	–9.163	–43.243	–62.916	–42.02
5481961	–0.308	–8.036	–35.007	–10.879	–45.886	–60.092	–49.66
6476139	–0.303	–7.891	–31.452	–11.422	–42.874	–51.915	–45.86
57161864	–0.464	–7.996	–18.869	–10.685	–29.555	–36.942	–26.61
439533	–0.356	–7.861	–36.554	–7.974	–44.528	–53.124	–41.94
25243950	–0.32	–7.678	–30.95	–12.212	–43.161	–52.839	–37.1
5281670	–0.345	–7.852	–34.803	–5.631	–40.434	–52.901	–34.34
44258704	–0.316	–7.586	–32.402	–7.714	–40.115	–51.303	–46.07
5281855	–0.341	–7.565	–31.108	–6.149	–37.257	–49.183	–42.26
5280863	–0.356	–7.505	–33.638	–7.44	–41.078	–52.278	–38.73
5281605	–0.373	–7.505	–26.253	–7.789	–34.042	–48.068	–41.86