Conformational analysis and DFT investigations of two triazole derivatives and its halogenated substitution by using spectroscopy, AIM and Molecular docking

Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations

“…The local ED H ( r ) is the sum of electronic kinetic ED G ( r ) and electronic potential ED V ( r ); this value of H ( r ) and the ∇ 2 𝜌( r ) are used to define whether the hydrogen bond interactions are strong (or) weak if the ∇ 2 𝜌( r ) > 0 & H ( r ) > 0, then the H‐bonds are weak; if ∇ 2 𝜌( r ) < 0 & H ( r ) < 0, the bonds are strong. [ 27 ]…”

“…The local ED 𝐻(𝑟) is the sum of electronic kinetic ED 𝐺(𝑟) and electronic potential ED 𝑉(𝑟); this value of 𝐻(𝑟) and the 𝛻 2 𝜌(𝑟) are used to define whether the hydrogen bond interactions are strong (or) weak if the ∇ 2 𝜌 (𝑟) > 0 & 𝐻(𝑟) > 0, then the H-bonds are weak; if ∇ 2 𝜌 (𝑟) < 0 & 𝐻(𝑟) < 0, the bonds are strong. [27] Since, all four bonds are weakly coupled hydrogen bond interaction types in this instance, and the maximum interaction energy (∆𝐸 𝐻𝐵 = −6.2498 kcal/mol) of hydrogen bond was calculated (∆𝐸 𝐻𝐵 = 𝑉(𝑟)/2) for O3-H41. Additionally, the ratio between 𝐺(𝑟) and 𝑉(𝑟) reveals that the BCPs are covalent or non-covalent, if -(𝐺/𝑉) is greater than one, [28] the bonds are noncovalent otherwise they are covalent.…”

Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations

“…The cylindrical nature of the C-H and C-O bonds has been revealed through their corresponding ellipticity values whereas the π character of the C-C, C-F and C-S bonds are visible through the increased ellipticity values [74] .…”

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

“…[ 46 ] Every atom pair in a molecular system linked has its own critical point, known as the bond critical point (BCP), which was used to elucidate chemical interactions in molecular composition. [ 47 ] The electron density (ED) ρ(r), the second derivative of ED of Laplacian ED ∇ 2 ρ(r), kinetic energy density G(r), local energy density H(r), potential ED V(r), hydrogen bond interaction energy (∆E HB ), ellipticity (ε), and the ratio of –(G/V) are obtained for selected BCPs and are shown in table 4. In figure 4, bond critical points BCP's (green spheres), bond paths (black lines), ring critical points RCP's (red sphere), ring path (ash color solid lines).…”