-
Figure 1.
The docking diagrams for potential inhibitor binding.
-
Figure 2.
Inhibitory effects of the top 10 antiviral components from AGE against SARS-CoV-2 Mpro. (1 = Hesperidin, 2 = saikosaponin A, 3 = rutin, 4 = corosolic acid, 5 = verbascoside, 6 = baicalin, 7 = glycyrrhizin, 8 = mulberroside A, 9 = cynaroside, and 10 = bilirubin).
-
No. CPDs 1 Fengre Ganmao Granules 2 Xiaochaihu Granules 3 Qingkailing Capsules 4 Jinlianhua Capsules 5 Zhongganling Capsules 6 Lianhua Qingwen Capsules/Granules 7 Lanqin Oral Solution 8 Qingwen Jiedu Tablets 9 Fangfeng Tongsheng Pills 10 Shuanghuanglian Oral Solution 11 Huoxiang Zhengqi Oral Solution 12 Huoxiang Zhengqi Capsules 13 Maxing Zhike Syrup 14 Choulingdan Oral Solution 15 Erding Capsules 16 Zhiganjia Granules 17 Kanggan Granules 18 Kangbingdu Granules 19 Kangbingdu Oral Emulsion 20 Kangbingdu Capsules 21 Fufang Banlangen Granules 22 Ganmao Shufeng Capsules/Granules 23 Ganmao Qingre Granules 24 Fufang Jinyinhua Granules 25 Yinqiao Jiedu Pills/Granules 26 Vitamin C Yinqiao Tablets 27 Fufang Yinqiao Anfen Capsules 28 Xiasangju Granules 29 Vitamin C Effervescent Tablets 30 Xiaoer Ganmao Granules 31 Banlangen Granules 32 Qingkailing Oral Solution 33 Yinqiao Jiedu Granules 34 Fufang Yinqiao Anfen Vitamin C Tablets 35 Ganmao Soft Capsules 36 Fenghan Ganmao Granules 37 Qiangli Pipa Syrup 38 Fufang Anwanan Tablets Table 1.
Commercial names of 38 Chinese patent drugs (CPDs).
-
Ligand Docking score (kcal/mol) 6LU7 1R4L SUM Hesperidin −8.5 −11.4 −19.9 Saikosaponin A −8.8 −11 −19.8 Rutin −8.9 −10.7 −19.6 Corosolic acid −8.8 −10.2 −19 Verbascoside −8.4 −10.6 −19 Baicalin −8.4 −10.5 −18.9 Glycyrrhizin −8.9 −9.9 −18.8 Mulberroside A −7.7 −11 −18.7 Cynaroside −8.4 −10.2 −18.6 Bilirubin −7.8 −10.7 −18.5 Table 2.
Natural products from CPDs docking results.
-
Ligand Key residues 6LU7 1R4L Hesperidin Gly143, Ser144, Cys145, Glu166 Cys344, His345, Asp368, Arg514, Tyr515, Arg518 Saikosaponin A His41, Glu166, Arg188, Gln189, Thr190, Gln192 Ala348, Glu402, Arg514, Tyr515, Arg518 Rutin His163, Phe140, Glu166, Arg188 Asn149, Arg273, His345, Thr445, His505, Tyr515 Corosolic acid Gly143, Ser144, Cys145 Lys363, Thr371 Verbascoside Phe140, Gly143, Glu166, Thr190, Gln192 Ser128, Glu145, Asn277, Cys344, His345, Arg518 Baicalin Thr25, Thr26, Leu141, Gly143, Ser144, Cys145 His345, Lys363, Thr371, His505, Arg518 Glycyrrhizin Phe140, His163, His164, Arg188 Arg273, His345, Thr365, Thr371, Tyr515, Arg518 Mulberroside A Thr24, Thr26, Gly143, Ser144, Cys145, Gln189 Asn149, Arg273, Lys363, Asp367, Asp368, Tyr515, Arg518 Cynaroside Thr24, Thr25, Thr26, Gly143 Asn149, Pro346, Lys363, Asp368 Bilirubin Leu141, Ser144, His163, Gln189 Thr371, Glu406, Tyr515 Table 3.
Key residues for potential inhibitor binding.
Figures
(2)
Tables
(3)