Systematically Deciphering the Pharmacological Mechanism of Fructus Aurantii via Network Pharmacology

Table 2

The molecule docking results of 5 bioactive compounds in FA with 20 key target proteins in enriched pathways and PPI network.

No.	Target	Compound	Total_score	Polar	D_SCORE	PMF_SCORE	G_SCORE	CHEMSCORE
1	akt1	Marmin	4.495	3.2292	78.6441	28.6123	−95.0201	−17.5801
1	akt1	Nobiletin	3.4359	0.0001	−96.4127	23.3132	101.7392	−15.7293
1	akt1	Hesperetin	3.5884	2.1784	−70.5591	−5.9415	2.3461	−16.1223
1	akt1	Beta-sitosterol	3.6664	0	−89.2207	24.3479	−181.0379	−17.2961
2	BAX	Beta-sitosterol	5.5461	1.143	−97.1403	−24.5791	−206.5085	−18.2752
2	BAX	Marmin	5.4524	4.0533	−78.1257	−20.6924	−127.0861	−21.5549
2	BAX	Nobiletin	4.5891	1.7811	−109.39	−26.2403	109.932	−19.5921
2	BAX	Naringenin	3.1984	2.4928	−71.2367	−38.9523	−35.6372	−14.6295
2	BAX	Hesperetin	3.5256	5.1405	−74.2037	−59.4876	−69.9864	−17.9244
3	BCL2	Beta-sitosterol	5.3762	0	−96.9549	−17.8952	−209.9829	−25.8636
3	BCL2	Nobiletin	4.7056	1.0474	−96.763	−58.8837	94.8352	−21.0136
3	BCL2	Marmin	4.3354	3.0421	−106.7905	−27.758	−146.1188	−23.0843
3	BCL2	Naringenin	3.3221	0.9947	−81.0599	−53.2372	−81.0883	−23.3243
3	BCL2	Hesperetin	3.9525	2.6188	−73.0159	−28.3856	−36.0666	−19.3607
4	Caspase3	Marmin	5.8252	2.4741	−95.6816	5.4573	−151.9125	−19.8024
4	Caspase3	Beta-sitosterol	4.734	0	−81.6483	7.684	−173.8715	−17.9239
4	Caspase3	Hesperetin	4.2682	4.0141	−71.4363	−17.3613	−25.9661	−21.7364
4	Caspase3	Nobiletin	3.2492	0.0667	−79.6558	−10.0751	100.3961	−16.2548
5	IL-2	Marmin	5.143	2.3782	−112.1538	−20.3672	−143.7453	−23.9844
5	IL-2	Hesperetin	4.7465	3.4248	−104.394	−57.2491	−15.8278	−29.2129
5	IL-2	Beta-sitosterol	4.7142	0	−110.0503	−14.3174	−194.839	−23.3021
5	IL-2	Naringenin	4.1468	4.6059	−70.7242	−55.6216	−80.0299	−26.0309
5	IL-2	Nobiletin	3.3235	0.7416	−113.2679	−36.0754	69.38	−21.4465
6	INSR	Nobiletin	7.32	2.1896	−136.7332	−36.1429	−24.48	−31.6037
6	INSR	Marmin	6.8185	1.3857	−129.3047	−4.3079	−203.1548	−23.0143
6	INSR	Beta-sitosterol	6.2502	0.0001	−113.6603	14.6217	−243.5301	−25.6579
6	INSR	Hesperetin	5.3984	1.7708	−111.7273	−11.1225	−91.8197	−26.4406
6	INSR	Naringenin	5.3693	4.9418	−99.3637	−14.0554	−80.9171	−30.0892
7	JUN	Nobiletin	3.447	0.9679	−94.486	−46.3401	78.5798	−15.2422
8	MAPK1	Hesperetin	6.9655	2.359	−111.0745	−31.8979	−49.5332	−23.3408
8	MAPK1	Beta-sitosterol	6.1293	0	−121.7376	−12.4424	−246.2772	−29.5872
8	MAPK1	Marmin	6.0645	1.024	−124.8175	−17.8817	−166.258	−22.868
8	MAPK1	Nobiletin	6.0374	0.9802	−146.2193	−44.8591	−3.2415	−27.7294
8	MAPK1	Naringenin	5.4443	4.031	−99.4262	−36.7299	−72.162	−30.6483
9	MAPK3-ERK	Hesperetin	6.8921	3.4058	−120.879	−41.0021	−165.2275	−30.177
9	MAPK3-ERK	Nobiletin	6.6601	0.0377	−176.986	−40.9357	−95.3249	−28.1313
9	MAPK3-ERK	Marmin	6.2659	1.7538	−141.8156	−14.1414	−225.3841	−29.4064
9	MAPK3-ERK	Beta-sitosterol	5.1	0	−140.8146	−20.9087	−295.3861	−32.2688
9	MAPK3-ERK	Naringenin	4.6238	2.1294	−103.9795	−29.7774	−128.7848	−25.6133
10	MAPK8-JNK	Nobiletin	6.0558	0.0023	−140.7214	−35.64	−34.6316	−22.6096
10	MAPK8-JNK	Marmin	5.3165	2.5556	−110.4865	−39.4418	−184.4412	−22.0579
10	MAPK8-JNK	Hesperetin	4.8816	2.2786	−108.6111	−15.7012	−32.2504	−17.4629
10	MAPK8-JNK	Beta-Sitosterol	4.5166	0.0331	−96.7772	12.0169	−189.351	−20.465
10	MAPK8-JNK	Naringenin	3.612	2.3254	−81.6187	−32.0155	−14.8548	−19.8751
11	MDM2	Beta-sitosterol	6.0491	0	−98.8408	14.5661	−246.6552	−25.504
11	MDM2	Naringenin	5.1497	1.8488	−90.5226	−18.7392	−34.3502	−27.6954
11	MDM2	Nobiletin	4.9946	1.3229	−106.0889	−36.2829	74.8539	−23.319
11	MDM2	Hesperetin	4.8191	3.0306	−81.2096	−3.1948	26.1109	−21.3567
11	MDM2	Marmin	4.1553	2.1009	−75.3468	−27.7195	−132.9105	−19.2361
12	MMP9	Nobiletin	5.6958	1.4643	−131.7484	−51.7425	8.4283	−24.3482
12	MMP9	Naringenin	5.6928	2.3751	−128.1282	2.7271	−104.5691	−25.6595
12	MMP9	Marmin	5.6757	5.0882	−105.634	−27.9194	−141.3094	−31.1223
12	MMP9	Hesperetin	5.1947	3.0769	−122.0312	−31.7337	−25.5357	−28.2245
12	MMP9	Beta-sitosterol	3.0945	0	−120.8962	11.4655	−258.8751	−23.2881
13	NOS2	Marmin	7.5303	3.6446	−129.6716	−48.9364	−205.402	−27.5053
13	NOS2	Beta-sitosterol	6.3128	0	−120.5563	−20.8855	−228.3523	−23.3981
13	NOS2	Nobiletin	5.6196	1.1805	−120.3695	−62.8354	61.0866	−21.6513
13	NOS2	Naringenin	4.5252	4.5571	−72.3596	−64.6221	−97.9561	−19.6906
13	NOS2	Hesperetin	3.7235	1.0814	−109.4896	−40.1257	34.373	−16.886
14	PPARA	Nobiletin	7.4294	1.8613	−157.0217	−41.9069	−58.5104	−40.4642
14	PPARA	Marmin	7.19	2.2106	−143.5558	1.9991	−231.1587	−32.7461
14	PPARA	Beta-sitosterol	6.5938	0.0003	−168.643	−7.5792	−352.8443	−42.7365
14	PPARA	Naringenin	4.8729	1.8127	−99.2233	−13.3581	−136.9647	−27.7053
14	PPARA	Hesperetin	4.7234	3.3476	−102.3979	−9.1738	−58.2356	−27.821
15	PPARG	Beta-sitosterol	7.3003	0	−151.8674	−13.6812	−305.0754	−38.1467
15	PPARG	Nobiletin	7.2679	0.8344	−140.1593	−36.7598	−34.6353	−27.4784
15	PPARG	Marmin	6.9022	2.5964	−120.8649	−21.4162	−179.4292	−26.9327
15	PPARG	Naringenin	5.0198	2.3445	−87.7577	−31.5021	−55.8475	−25.7127
15	PPARG	Hesperetin	4.8252	1.1863	−101.4288	−9.1484	−38.0543	−21.1472
16	PTGS2	Nobiletin	7.2479	1.0839	−163.8655	−120.8833	−16.5227	−33.2436
16	PTGS2	Marmin	6.9933	3.7462	−157.0198	−70.7414	−228.8652	−34.3804
16	PTGS2	Hesperetin	6.4127	2.2755	−135.8122	−72.2395	−75.5947	−29.1226
16	PTGS2	Beta-sitosterol	4.9704	0	−118.7718	−69.402	−224.0666	−24.5951
16	PTGS2	Naringenin	4.6218	2.1139	−96.6225	−79.4178	−64.0067	−23.0482
17	RELA	Nobiletin	7.3942	0.0007	−159.6319	−73.3286	12.1047	−31.8051
17	RELA	Beta-sitosterol	6.9688	0.0023	−144.1068	−21.2933	−267.9913	−33.3955
17	RELA	Marmin	6.8068	1.1518	−149.5363	−56.5648	−187.9849	−32.1388
17	RELA	Naringenin	6.2223	3.7205	−97.839	−29.3891	−94.2409	−28.2748
17	RELA	Hesperetin	6.2113	3.1391	−113.119	−55.0852	−37.7086	−30.6853
18	STAT1	Marmin	5.9184	3.2531	−91.332	−13.5088	−104.9859	−19.2249
18	STAT1	Hesperetin	5.0082	4.0781	−69.5886	−30.7653	20.4565	−19.866
18	STAT1	Nobiletin	4.6844	1.1218	−108.4174	−10.5814	66.444	−20.083
18	STAT1	Beta-sitosterol	4.6119	0.0009	−105.8922	26.0073	−233.4198	−21.5861
19	TGF-b1	Marmin	5.8231	2.8957	−99.5404	−22.0261	−124.0233	−27.7028
19	TGF-b1	Beta-sitosterol	5.6052	0.899	−105.4581	−9.2255	−212.4984	−30.4989
19	TGF-b1	Naringenin	3.1238	2.5232	−61.9906	−6.4646	−6.6706	−21.1536
19	TGF-b1	Nobiletin	3.1565	0	−114.5095	−16.4065	62.8721	−24.9896
19	TGF-b1	Hesperetin	3.7684	3.2655	−63.5655	−25.2219	56.7478	−23.391
20	TP53	Nobiletin	4.8546	1.0887	−102.858	−30.4447	37.7055	−20.3388
20	TP53	Marmin	4.8005	2.8184	−87.9826	−9.346	−149.2093	−21.7584
20	TP53	Beta-sitosterol	4.3815	0	−101.9354	−6.7784	−228.7715	−25.434
20	TP53	Hesperetin	4.2653	2.1424	−68.8398	−10.7935	25.4891	−19.1776
20	TP53	Naringenin	3.7952	2.7744	−50.7836	−24.9575	−6.1211	−14.5913