Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene

Abstract

1-[2-(2-hydroxy-3-methoxy-5-(4-methoxyphenylazo)benzaldeneamino)ethyl]-3-methyl-3H-imidazole (HMY) and 1-[2-(2-hydroxy-3-methoxy-5-(4-methylphenylazo)benzaldene amino)ethyl]-3-methyl-3H-imidazole (HMM) were synthesized and characterized using spectral analysis. Conformational analysis has been achieved using potential energy scan for different rotable bonds for obtaining the lowest energy conformer. Conformer with minimum energy is obtained along the dihedral angle N30-C31-C34-N37. QTAIM analysis gives nature and strength of hydrogen bonding interactions. UV-Vis, electrostatic potential and chemical descriptors are analyzed. Interaction of HMY and HMM with graphene is analyzed in terms of SERS activity. Chemical reactivity descriptors were investigated for graphene-drug systems. NLO activity of parent drugs and its graphene complexes show good activity. The wavenumber downshift of different modes is noted. Title molecules exhibit inhibitory activity against cytochrome C peroxidase. Interactions with graphene sheets are theoretically predicted for the title compounds.

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

“…Generally, the value of 𝜌( r ) ≥ 0.14 & ∇ 2 𝜌( r ) < 0 a.u., shows that the existence of shared interactions of covalent bond, whereas the 𝜌( r ) ≤ 0.05 & ∇ 2 𝜌( r ) > 0 a.u., indicates that the closed‐shell interactions. [ 26 ]…”

“…Generally, the value of 𝜌(𝑟) ≥ 0.14 & 𝛻 2 𝜌(𝑟) < 0 a.u., shows that the existence of shared interactions of covalent bond, whereas the 𝜌(𝑟) ≤ 0.05 & 𝛻 2 𝜌(𝑟) > 0 a. u., indicates that the closed-shell interactions. [26] Table 1: Topological parameters of the selected BCPs for LTB BCP ρ(r) (a.u.) 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.…”

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

“…[30,31] Potential energy scan studies about all possible rotable bonds are performed form LNTB and RGFB. [32,33] Out of the 11 and 13 possible conformations of LNTB and RGFB, τ(4)C25-C24-C29-N9 and τ(5)C25-N10-C15-C21 have minimum energies of -1773.58538 and -2092.50192 Hartree respectively (Fig. S1a and S1b).…”

“…[ 30,31 ] Potential energy scan studies about all possible rotable bonds are performed form LNTB and RGFB. [ 32,33 ] Out of the 11 and 13 possible conformations of LNTB and RGFB, τ(4)C25‐C24‐C29‐N9 and τ(5)C25‐N10‐C15‐C21 have minimum energies of ‐1773.58538 and ‐2092.50192 Hartree respectively (Fig.S1a and S1b). For LNTB and RGFB, two global minima are observed for all the dihedral angles of 0 and 180° in most cases (tables S1a and S1b).…”