In vitro and in silico studies of terpenes, terpenoids and related compounds with larvicidal and pupaecidal activity against Culex quinquefasciatus Say (Diptera: Culicidae)

Andrade-Ochoa, S.; Correa-Basurto, J.; Rodríguez-Valdez, L. M.; Sánchez-Torres, L. E.; Nogueda-Torres, B.; Nevárez-Moorillón, G. V.

doi:10.1186/s13065-018-0425-2

Table 6 Chemical reactivity descriptors calculated

From: In vitro and in silico studies of terpenes, terpenoids and related compounds with larvicidal and pupaecidal activity against Culex quinquefasciatus Say (Diptera: Culicidae)

Mol.	E _HOMO	E _LUMO	GAP _E	I	A	χ	µ	n	σ	m
1	− 8.954	2.096	11.050	8.954	− 2.096	− 3.429	3.429	5.525	0.181	5.429
2	− 10.343	3.969	14.312	10.343	− 3.969	− 3.187	3.187	7.156	0.140	3.927
3	− 8.971	4.13	13.102	8.973	− 4.13	− 2.421	2.421	6.551	0.153	0.178
4	− 8.351	4.112	12.463	8.351	− 4.112	− 2.119	2.119	6.232	0.16	1.672
5	− 9.356	4.94	14.296	9.356	− 4.94	− 2.207	2.207	7.148	0.139	1.96
6	− 10.751	6.545	17.296	10.751	− 6.545	− 2.102	2.102	8.648	0.115	1.751
7	− 9.308	2.797	12.106	9.308	− 2.797	− 3.255	3.255	6.053	0.165	3.989
8	− 8.945	5.270	14.215	8.945	− 5.270	− 1.837	1.837	7.108	0.140	1.864
9	− 8.646	4.517	13.162	8.646	− 4.517	− 2.064	2.064	6.581	0.152	0.711
10	− 9.080	4.409	13.490	9.080	− 4.409	− 2.335	2.335	6.745	0.148	2.873
11	− 8.808	4.832	13.641	8.808	− 4.832	− 1.988	1.988	6.820	0.147	2.137
12	− 8.545	3.951	12.496	8.545	− 3.951	− 2.297	2.297	6.248	0.160	1.368
13	− 8.481	4.075	12.555	8.481	− 4.075	− 2.202	2.202	6.277	0.159	1.921
14	− 9.180	1.997	11.177	9.180	− 1.997	− 3.591	3.591	5.588	0.179	4.237
15	− 8.542	4.17	12.712	8.542	− 4.17	− 2.186	2.186	6.356	0.157	0.054
16	− 9.491	3.82	13.311	9.491	− 3.82	− 2.835	2.835	6.656	0.15	3.599
17	− 8.432	4.303	12.735	8.432	− 4.303	− 2.064	2.064	6.367	0.157	0.328
18	− 10.288	5.493	15.782	10.288	− 5.493	− 2.397	2.397	7.891	0.127	1.727
19	− 9.05	2.340	11.390	9.050	− 2.346	− 3.360	3.360	5.701	0.18	4.732
20	− 8.859	4.724	13.583	8.859	− 4.724	− 2.068	2.068	6.792	0.147	2.409
21	− 8.268	4.476	12.744	8.268	− 4.476	− 1.896	1.896	6.372	0.157	0.39
22	− 8.704	4.909	13.613	8.704	− 4.909	− 1.897	1.897	6.807	0.147	0.206
23	− 7.752	6.518	14.271	7.753	− 6.518	− 0.617	0.617	7.136	0.14	3.777
24	− 10.387	4.417	14.804	10.387	− 4.417	− 2.985	2.985	7.402	0.135	2.525
25	− 8.523	3.985	12.508	8.523	− 3.985	− 2.268	2.268	6.254	0.159	1.397
26	− 10.727	5.844	16.571	10.727	− 5.844	− 2.441	2.441	8.286	0.121	1.855
27	− 9.46	5.094	14.554	9.461	− 5.094	− 2.183	2.183	7.278	0.137	3.754
28	− 10.473	3.961	14.434	10.474	− 3.961	− 3.256	3.256	7.217	0.138	3.506
29	− 8.98	3.88	12.86	8.98	− 3.88	− 2.55	2.55	6.43	0.16	2.32
30	− 8.745	4.901	13.646	8.746	− 4.901	− 1.922	1.922	6.824	0.146	0.586
31	− 9.082	4.442	13.524	9.082	− 4.442	− 2.320	2.320	6.762	0.148	1.361
32	− 10.918	5.517	16.435	10.918	− 5.517	2.7	− 2.7	8.218	0.121	2.047
33	− 10.711	3.419	14.130	10.712	− 3.419	− 3.645	3.645	7.066	0.141	3.632
34	− 8.519	5.024	13.542	8.519	− 5.024	− 1.747	1.747	6.771	0.148	0.751
35	− 9.605	4.832	14.437	9.605	− 4.832	− 2.386	2.386	7.219	0.138	2.324
36	− 9.442	2.596	12.038	9.442	− 2.596	− 3.422	3.422	6.019	0.166	3.631
37	− 7.764	3.901	11.674	7.764	− 3.901	− 1.926	1.926	5.837	0.171	0.516
38	− 8.695	5.170	13.865	8.695	− 5.170	− 1.763	1.763	6.933	0.144	0.176
39	− 8.695	5.170	13.865	8.695	− 5.170	− 1.763	1.763	6.933	0.144	0.164
40	− 9.146	3.51	12.656	9.146	− 3.51	− 2.818	2.818	6.328	0.158	3.559
41	− 9.391	2.798	12.189	9.392	− 2.798	− 3.296	3.296	6.095	0.164	3.748
42	− 8.885	4.062	12.947	8.885	− 4.062	− 2.411	2.411	6.474	0.154	0.841
43	− 9.001	3.052	12.053	9.001	− 3.052	− 2.975	2.975	6.027	0.165	0.802
44	− 7.64	3.378	11.018	7.641	− 3.378	− 2.131	2.131	5.509	0.181	0.648
45	− 9.355	5.102	14.457	9.355	− 5.102	− 2.126	2.126	7.229	0.138	1.841
46	− 9.016	3.878	12.895	9.016	− 3.878	− 2.569	2.569	6.447	0.155	1.901
47	− 9.892	3.097	12.989	9.892	− 3.097	− 3.397	3.397	6.495	0.153	1.691
48	− 9.371	3.852	13.222	9.371	− 3.852	− 2.759	2.759	6.611	0.151	1.772
49	− 8.475	4.996	13.471	8.475	− 4.996	− 1.739	1.739	6.735	0.148	0.198
50	− 8.325	4.145	12.470	8.325	− 4.145	− 2.09	2.09	6.235	0.161	1.765

E_HOMO, energy of the HOMO orbital; E_LUMO, energy of the LUMO orbital; GapE, E_LUMO–E_HOMO; I, ionization potential; A, electron affinity; μ, chemical potential; χ, electronegativity; ƞ, Chemical hardness σ, chemical softness; m, dipole moment

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ISSN: 2661-801X

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