Novel synthesis of multicomponent porous nano-hybrid composite, theoretical investigation using DFT and dye adsorption applications: disposing of waste with waste

A Theobromine Derivative with Anticancer Properties Targeting VEGFR‐2: Semisynthesis, in silico and in vitro Studies

“…The HOMO‐LUMO gap (E gap ) for T‐1‐AFPB in the present investigation is 4.409 eV, whereas the softness (0.45 eV), Figure 2.C and Table 1, both of which may be contributing factors to its higher chemical activity and polarizability. The narrow HOMO‐LUMO gap is crucial for poor chemical stability because each possible reaction benefits energetically from the addition of electrons to a high‐lying LUMO and/or the removal of electrons from a low‐lying HOMO [31] . The total density of the state plot in Figure 2.D separated HOMO and LUMO by the same E gap value (4.409 eV) and are found to be over unoccupied orbitals above LUMO.…”

Design, synthesis, anti-proliferative evaluation, docking, and MD simulation studies of new thieno[2,3-d]pyrimidines targeting VEGFR-2

“…The investigation therefore shows that the bioactive compound may interact with the target in a successful manner. 49…”

“…The investigation therefore shows that the bioactive compound may interact with the target in a successful manner. 49 Gauss Sum analysis of the overall density of states was shown in Fig. 18e.…”

Identification of new theobromine-based derivatives as potent VEGFR-2 inhibitors: design, semi-synthesis, biological evaluation, and in silico studies

“…The results in Table 8 revealed that the molecule is so and potentially active. 27 The molecular electrostatic potential estimations have been carried out to understand the electronic charge is distributed within compound 15a and hence the behavior of binding with VEGFER-2 can be predicted. The 3D potential surface map is presented in Fig.…”