Homology Modeling and Molecular Docking Approaches for the Proposal of Novel Insecticides against the African Malaria Mosquito (Anopheles gambiae)
Abstract
:1. Introduction
2. Materials and Methods
2.1. Homology Modeling
2.2. Site Identification
2.3. Docking Protocol
2.4. Insecticide-Likeness Prediction
2.5. Toxicity and Environmental Hazard Predictions
3. Results and Discussion
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Compound | 2D Structure | pIC50 1 | CG4 Score | H Bonds 2 | Hydrophobic Interactions 3 |
---|---|---|---|---|---|
Amitriptyline | | 6.638 | −8.522 | D136, T209 | A412 |
Amperozide | | 4.726 | −8.901 | D136, N394, | F390, F210, A412 |
Asenapine | | 9.155 | −8.935 | D136, T209 | A412 |
Butaclamol | | 5.921 | −8.947 | E408 | V393, W419 |
Chlorprothixene | | 6.398 | −8.056 | N394, E212, T415 | F390, F210, A412 |
Methiothepin | | 6.854 | −7.051 | D136, T209 | S411, W419 |
SCH23390 | | 5.444 | −8.706 | D136, E408, T209 |
No. | Specs ID Number | 2D Structure | Name | CG4 Score | H Bonds | Hydrophobic Interactions |
---|---|---|---|---|---|---|
1 | AO-253/40760091 | | Rhaponticin (Rhapontin) | −14.354 | N394 T209 E408 S411 L217 | L217 |
2 | AH-632/20791006 | | 3-(bromoacetyl)-3,5,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-naphthacenyl 3-amino-2,3,6-trideoxyhexopyranoside | −12.776 | D136 T209 T415 L217 | F390 V393 V137 F210 |
3 | AE-508/21132035 | | O-Benzoylcinchonine | −12.212 | T209 | F390 V137 F210 |
4 | AO-166/21204006 | | Abysinnone | −11.947 | S140 L217 | F391 V137 W132 W419 F210 R133 V108 |
5 | AO-222/41148840 | | Teuscorodonin | −11.807 | T121 N394 T415 Y115 | W132 W419 A412 |
6 | AM-331/20711002 | | Indirubin | −11.676 | E408 | T415 F210 |
7 | AI-899/21033027 | | 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methylanthra-9,10-quinone | −11.546 | N394 S112 | F390 F210 |
8 | AQ-152/40869673 | | Cholestane-3,5,6-triol | −11.445 | E408 | F391 W132 V137 W419 F210 |
9 | AO-774/41465391 | | 3,7-Dihydroxycholan-24-oic acid | −11.336 | E408 T209 | F390 W132 F210 W419 L217 |
10 | AL-466/21162039 | | Cinchonine | −11.277 | E408 | - |
No. | MW | LogP | HBA | HBD | RB | arR | QEI |
---|---|---|---|---|---|---|---|
1 | 420.41 | 0.98 | 9 | 6 | 6 | 2 | 0.124 |
2 | 593.40 | 2.45 | 10 | 6 | 4 | 2 | 0.092 |
3 | 399.51 | 5.17 | 2 | 1 | 6 | 3 | 0.543 |
4 | 392.50 | 5.95 | 4 | 2 | 5 | 2 | 0.441 |
5 | 400.43 | 2.53 | 3 | 0 | 4 | 1 | 0.751 |
6 | 261.26 | 3.32 | 3 | 1 | 1 | 3 | 0.442 |
7 | 433.39 | 5.22 | 8 | 3 | 2 | 3 | 0.159 |
8 | 404.68 | 6.67 | 2 | 2 | 5 | 0 | 0.540 |
9 | 404.59 | 4.07 | 3 | 1 | 5 | 0 | 0.686 |
10 | 295.41 | 2.67 | 2 | 2 | 3 | 2 | 0.525 |
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Crisan, L.; Funar-Timofei, S.; Borota, A. Homology Modeling and Molecular Docking Approaches for the Proposal of Novel Insecticides against the African Malaria Mosquito (Anopheles gambiae). Molecules 2022, 27, 3846. https://doi.org/10.3390/molecules27123846
Crisan L, Funar-Timofei S, Borota A. Homology Modeling and Molecular Docking Approaches for the Proposal of Novel Insecticides against the African Malaria Mosquito (Anopheles gambiae). Molecules. 2022; 27(12):3846. https://doi.org/10.3390/molecules27123846
Chicago/Turabian StyleCrisan, Luminita, Simona Funar-Timofei, and Ana Borota. 2022. "Homology Modeling and Molecular Docking Approaches for the Proposal of Novel Insecticides against the African Malaria Mosquito (Anopheles gambiae)" Molecules 27, no. 12: 3846. https://doi.org/10.3390/molecules27123846