saminathan murugavel

(2,6-dimethoxyphenyl)acetic acid exists in the triclinic crystal system having space group P-1 and lattice  dimensions = 7.66(4) Å, b = 8.16(4) Å, c = 8.65(3) Å, V = 503(4) Å3 and Z = 2. The molecular and crystal structure was elucidated using X-ray crystallographic techniques. The refinement of all the structural parameters was done using the full-matrix least-squares method and it yielded the final R-factor as 0.0579 for 1711 observed reflections. In the crystal packing, molecules are consolidated by intermolecular O-H....O and intramolecular C-H....O interactions. The O-H….O interaction makes a dimer corresponding to R22 (8) graph-set motif. Hirshfeld surface (HS) analysis has been complemented to envisage the conformity of the molecular structure. The void-volume analysis has been made to obtain the mechanical strength of the crystal structure. The energy frameworks have been constructed to know the stability of the structure and the kind of dominant energy present in it. The optimized structure using density functional theory (DFT), HOMO–LUMO energy and the charge on the atoms has been examined using B3LYP method. The inhibitory activity of (2,6-dimethoxyphenyl)acetic acid against microbial targets has been assessed using the docking process.

The crystal structure of (4-methoxyphenyl) acetic acid (C9H10O3) exists in the monoclinic space group P21/c having unit cell parameters: a = 16.268 (15), b = 5.858 (5), c = 9.157 (8) Å, β = 95.24 (2)°, and Z = 4. The structure has been solved by X-ray diffraction methods and it converges to a final reliability index of 0.0620 for 1117 observed reflections. Two intermolecular hydrogen bonds of the type C-H....O and O-H....O have been observed. The O-H....O hydrogen bond leads to the formation of a dimer with R22 (8) graph set motif and it is found linked to another C-H....O intermolecular hydrogen bond. The molecule has been characterized for Hirshfeld surface, energy frameworks and molecular docking studies. The Hirshfeld surface (HS) analysis was performed for the identification of all the close contacts and their strength in the crystal structure. The energy frameworks were analyzed to examine the molecular stability and also to ascertain the dominant energy component. The molecular docking investigations lead to the finding that (4-methoxyphenyl)acetic acid may act as an active anti-microbial (antibacterial and antifungal) drug.