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Abstract

Based on the core unit of chloroquine, new types of N-heterocyclic compounds that are fused together have been made. The compounds were put into two groups. In series A, the five-member hetero-rings were directly connected to the core unit, while in series B, the CH2 group was used to make the five-member ring more flexible (series B). Using the Gaussian 09 programme, the DFT method with hybrid correlation functional (B3LYP) and 6-311 (d, p) basis sets were used to figure out how to optimize and measure the quantum chemical properties of molecules. The molecular overeating environment (MOE) programme is used to study molecular docking. The binding of flexible compounds shows that AC8, AC10, AC3, and AC5 have the strongest binding affinities compared to the other candidates, while the rigid molecules ARC10 and ARC6 have the lowest binding affinities. In general, the results of the binding affinity showed that the drugs and receptors being studied might have anti-Covid-19 properties. Likewise, the flexible compounds AC8, AC10, AC3, and AC5 had the lowest Ki values of those made and could be used as a treatment. Our virtual physicochemical evaluation of all compounds in series A and B showed that all of them met the limits for molecular weight, lipophilicity (MLogP 4.15, the octanol-water partition coefficient), and water solubility. In addition to MR, the number of H-bond acceptors and the PSA were both within the acceptable range. It seems that the number of rotatable bonds is the only physicochemical property that separates the compounds in series B. The scores of compounds AC3, AC4, AC7, AC8, AC11, and AC12 are outside the acceptable range when compared to the results of chloroquine as the parent compound.

Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

“…Figure demonstrates the structures of synthesized complexes interacting with amino-acid residues through some hydrogen bonding interactions. The significance of the metal ion and ligand is figured out by the energy values of hydrogen bonding interactions forming between the same amino-acid residues and noncoordinated parts of ligands around metal ions. , …”

“…The broadband in the complexes was positioned at >3400 cm –1 ; it was determined that this band was caused by −OH groups on water molecules. , In addition, the complexes have two additional spectral bands, which may be found at 478–485 and 544–551, respectively, and are referred to as (M–N) , and (M–O); , Table .…”

“…The significance of the metal ion and ligand is figured out by the energy values of hydrogen bonding interactions forming between the same amino-acid residues and noncoordinated parts of ligands around metal ions. 90 , 49 …”

“…The broadband in the complexes was positioned at >3400 cm −1 ; it was determined that this band was caused by −OH groups on water molecules. 46,47 In addition, the complexes have two additional spectral bands, which may be found at 478−485 and 544−551, respectively, and are referred to as (M−N) 48,49 and (M−O); 50,51 Our research shows that the Azo-ligand, Az, functions as a mononegatively bi-dentate ligand, meaning that it generates complexes by way of both its azo-nitrogen (−N�N−) and phenolic oxygen (−OH) atoms. This is the conclusion that we have drawn from our data.…”

“…The significance of the metal ion and ligand is figured out by the energy values of hydrogen bonding interactions forming between the same amino-acid residues and noncoordinated parts of ligands around metal ions. 90,49 The docking data showed that the active site of the protein had strong interactions with the substrates, including hydrophobic and hydrogen bonding interactions. 91 After all the compounds were investigated, it was found that MnAz 2 had the greatest capacity to inhibit, followed by FeAz 2 , CrAz 2 , and Az.…”