“…Two techniques capable of accurately describing electronic density are the theories QTAIM [35] and IQA [36] . They have already been used by our research group to describe the mechanism of action of the drugs Mechlorethamine [37] , 5-Fluoracil [38] and Carmustine [39] . The location and characterization of critical points related to hydrogen bonds were essential for determining the chemical mechanism of these three drugs.…”
With the advancement of the Covid-19 pandemic, this work aims to find molecules that can inhibit the attraction between the Spike proteins of the SARS-COV-2 virus and human ACE2. The results of molecular docking positioned four molecules at the interaction site Tyr-491(Spike)-Glu-37(ACE2) and one at the site Gly-488(Spike)-Lys-353(ACE2). The QTAIM and IQA data showed that the 1629 molecule had a significant inhibitory effect on the Gly488-Ly353 site, decreasing the Laplacian of the electronic density of the BCP O
4
-N
10
. The molecule 2542 showed an inhibitory effect in two regions of interaction of the Tyr491-Glu37 site, acting on the BCPs H
30
-H
33
and O
8
-H
31
while the ligand 2600, in conformation 26, presented a similar effect only on the BCP O
8
-H
31
of that same interactive site. Thus, the data suggest laboratory tests of a combination of molecules that can act at two sites of interaction simultaneously, using the combination of 1629/2542 and 1629/2600 ligands.
“…Two techniques capable of accurately describing electronic density are the theories QTAIM [35] and IQA [36] . They have already been used by our research group to describe the mechanism of action of the drugs Mechlorethamine [37] , 5-Fluoracil [38] and Carmustine [39] . The location and characterization of critical points related to hydrogen bonds were essential for determining the chemical mechanism of these three drugs.…”
With the advancement of the Covid-19 pandemic, this work aims to find molecules that can inhibit the attraction between the Spike proteins of the SARS-COV-2 virus and human ACE2. The results of molecular docking positioned four molecules at the interaction site Tyr-491(Spike)-Glu-37(ACE2) and one at the site Gly-488(Spike)-Lys-353(ACE2). The QTAIM and IQA data showed that the 1629 molecule had a significant inhibitory effect on the Gly488-Ly353 site, decreasing the Laplacian of the electronic density of the BCP O
4
-N
10
. The molecule 2542 showed an inhibitory effect in two regions of interaction of the Tyr491-Glu37 site, acting on the BCPs H
30
-H
33
and O
8
-H
31
while the ligand 2600, in conformation 26, presented a similar effect only on the BCP O
8
-H
31
of that same interactive site. Thus, the data suggest laboratory tests of a combination of molecules that can act at two sites of interaction simultaneously, using the combination of 1629/2542 and 1629/2600 ligands.
“…Carmustine belongs to the nitrosoureas which have the cytotoxic effect of alkylating of the DNA and therefore can decelerate the growth of cancer cells by inhibiting the vital processes such as replication, transcription, and translation of DNA (Hadidi et al , 2019). Since carmustine is highly lipophilic and has a low molecular weight, it easily crosses the blood–brain barrier (Faria et al , 2021). Figure 1.Molecular diagram of carmustine.…”
The structure of the anticancer drug carmustine (1,3-bis(2-chloroethyl)-1-nitrosourea, C5H9Cl2N3O2) was successfully determined from laboratory X-ray powder diffraction data recorded at 278 K and at 153 K. Carmustine crystallizes in the orthorhombic space group P212121 with Z = 4. The lattice parameters are a = 19.6935(2) Å, b = 9.8338(14) Å, c = 4.63542(6) Å, V = 897.71(2) ų at 153 K, and a = 19.8522(2) Å, b = 9.8843(15) Å, c = 4.69793(6) Å, V = 921.85(2) ų at 278 K. The Rietveld fits are very good, with low R-values and smooth difference curves of calculated and experimental powder data. The molecules form a one-dimensional hydrogen bond pattern. At room temperature, the investigated commercial sample of carmustine was amorphous.
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