Article title: Screening of phytochemicals from Clerodendrum inerme (L.) Gaertn as potential anti-breast cancer compounds targeting EGFR: an in-silico approach
Authors: Nusrath Yasmeen, Anis Ahmad Chaudhary, Ravi Ranjan K. Niraj, Sudarshan S. Lakhawat, Pushpender K. Sharma and Vikram Kumar
Journal: Journal of Biomolecular Structure and Dynamics
DOI: https://doi.org/10.1080/07391102.2023.2294379
When this article was originally published, was duplicated as . This has now been corrected and has been updated.
The final is also shown below:
Figure 14(a). (a) Three-dimensional (3D) maps of HOMO and LUMO electrons distribution and band energy gap (DE) between HOMO and LUMO of the top three selected phytochemicals (CIDs:10586, 550281, and 161271) and the reference drug Gefitinib (CID:123631). HOMO: highest occupied molecular orbitals; LUMO: lowest unoccupied molecular orbitals. (b) 3D-MEP plots overlaid on to a surface of constant electron density of 10586, 55028, 161271, Gefitinib.
![Figure 14(a). (a) Three-dimensional (3D) maps of HOMO and LUMO electrons distribution and band energy gap (DE) between HOMO and LUMO of the top three selected phytochemicals (CIDs:10586, 550281, and 161271) and the reference drug Gefitinib (CID:123631). HOMO: highest occupied molecular orbitals; LUMO: lowest unoccupied molecular orbitals. (b) 3D-MEP plots overlaid on to a surface of constant electron density of 10586, 55028, 161271, Gefitinib.](/cms/asset/b2f57e80-6c4e-4f85-ad65-f5c944ef2818/tbsd_a_2306063_f0001_c.jpg)