Comparative chemical and antimicrobial evaluation of the essential oils from Callistemon and podocarpus species supported by in-silico molecular simulations against bacterial LacY protease

Ezzat, Heba A. M.; Younis, Nermin A.; Zafer, Mai M.; Kamal, Amel M.; Abdelhady, Mohamed I. S.; Mady, Mohamed S.

doi:10.1186/s12906-025-04826-w

BMC Complementary Medicine and Therapies

Table 2 Percent concentration (%) of the volatile content estimated in the EOs of P. gracilior and P. elongatus aerial parts extracted using hydro distillation (HD), and headspace solid-phase micro-sampling

From: Comparative chemical and antimicrobial evaluation of the essential oils from Callistemon and podocarpus species supported by in-silico molecular simulations against bacterial LacY protease

No	Identified Compounds	MF	M. wt	RI_exp	RI _lit	P. gracilior		P. elongatus
No	Identified Compounds	MF	M. wt	RI_exp	RI _lit	HD Area%	HS Area%	HD Area%	HS Area%
1	α-Pinene	C₁₀H₁₆	136	918	918	12.2	82.01	0.98	4.54
2	β-Pinene	C₁₀H₁₆	136	971	980	0.83			0.73
3	Myrcene	C₁₀H₁₆	136	989	987	4.34	13.29	4.64	79.05
4	β-Phellandrene	C₁₀H₁₆	136	1002	1001	0.49	0.64
5	m-Mentha-6,8-diene (Sylvestrene)	C₁₀H₁₆	136	1017	1017	0.19	0.22	1.54	12.48
6	β-Ocimene	C₁₀H₁₆	136	1037	1036	0.09			0.73
7	Terpinolene	C₁₀H₁₆	136	1075	1074	0.09
8	α -Terpineol	C₁₀H₁₈O	154	1167	1170	0.16
9	α -Cubebene	C₁₅H₂₄	204	1343	1344	1.83
10	Copaene	C₁₅H₂₄	204	1369	1367	6.22	0.55
11	β-caryophyllene	C₁₅H₂₄	204	1419	1419	16.14	0.79	3.91
12	trans-β-copaene	C₁₅H₂₅	205	1417	1415			0.89
13	Aromadendrene	C₁₅H₂₄	204	1428	1425			0.58
14	Humulene	C₁₅H₂₄	204	1441	1441	4.04		1.13
15	cadina-3,5-diene	C₁₅H₂₄	204	1449	1445	0.30
16	γ-Muurolene	C₁₅H₂₄	204	1454	1453	0.21		1.93
17	Germacrene D	C₁₅H₂₄	204	1469	1469	15.66	0.55	12.83	1.38
18	cis-Muurola-4(15),5-diene	C₁₅H₂₄	204	1477	1476	0.77
19	Bicyclogermacrene	C₁₅H₂₄	204	1482	1481	1.05		17.3	0.72
20	α -Muurolene	C₁₅H₂₄	204	1486	1485	4.29
21	γ -Amorphene	C₁₅H₂₄	204	1497	1495	0.67		1.19
22	α -Cadinene	C₁₅H₂₄	204	1506	1505			3.40
23	Cadina-3,9-diene	C₁₅H₂₄	204	1508	1508	5.76
24	Cubenene	C₁₅H₂₄	204	1516	1516	0.17
25	α -Bisabolene	C₁₅H₂₄	204	1526	1525	0.16
26	Nerolidyl acetate	C₁₇H₂₈O₂	264	1542		0.27
27	Spathulenol	C₁₅H₂₄O	220	1562	1562	0.46		6.12
28	Globulol	C₁₅H₂₆O	222	1571	1571			2.58
29	gleenol	C₁₅H₂₆O	222	1568	1567	0.17
30	Viridiflorol	C₁₅H₂₆O	222	1567	1567			2.25
31	Cedrol	C₁₅H₂₆O	222	1589	1590	0.31
32	Junenol	C₁₅H₂₆O	222	1596	1595	0.21
33	Di-epi-1,10-cubenol	C₁₅H₂₆O	222	1605	1607	1.14
34	tau-Muurolol	C₁₅H₂₆O	222	1617	1617	4.94		4.63
35	α-Cadinol	C₁₅H₂₆O	222	1629	1630	3.62		4.46
37	Arctiol	C₁₅H₂₆O₂	238	1643	1640	0.27
Monoterpene hydrocarbons						18.23	96.16	7.16	97.53
Oxygenated Monoterpene						0.16
Sesquiterpene hydrocarbons						57.37	1.89	43.16	2.1
Oxygenated Sesquiterpene						13.23		22.4
Others						10.41	1.95	26.4	0.37
Total identified						99.4	100	99.12	100
Unidentified						0.33		0.87

MF Molecular formula, M. wt. Molecular weight, BP Base peak, RI_Exp experimental refractive index, RI_Lit Reference refractive index

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