Exploring the Novel Xanthone Intriguing Amino Acid Scaffolds as Potential Antibacterial and Antioxidant Agents: DFT Calculations, In Vitro and In Silico Experiments
Vidhya Sunnadadoddi lakshmegowda, Sridhara Malavalli Basavaraju, Devaraju Bilidegalu N., Mallesha Ningegowda, Syeda Hajira Banu, Venkatesulu Adavala, Basavarajaiah Suliphuldevarada Mathada, Kadalipura P. RakeshABSTRACT
We herein reporting derivatives 7a–m of xanthone‐conjugated amino acids was designed and exploring as novel in vitro antioxidants and antibacterials. DFT calculations were estimated for the selected molecules by applying the B3LYP hybrid functional and the 6–31G(d,p) basis set. The calculations regarding pharmacokinetic properties, drug‐likeness, and toxicity, including favorable bioavailability of all these compounds were disclosed. The xanthone‐conjugates 7c, 7e , and 7f demonstrated potential antibacterial action against Staphylococcus aureus, Salmonella typhimurium, Klebsiella pneumoniae , and Escherichia coli . Specifically, conjugates ( 7c and 7f ) containing Tryptophan and Phenylalanine show more antibacterial activity than the reference standards. The results showed that compounds 7c, 7e, and 7f had good activity antioxidant examination. Compounds 7c, 7e, and 7f which have aromatic and hydrophobic amino acids like tryptophan, phenylalanine, and lysine, were found to be effective antibacterial and antioxidant agents based on an initial link between their structure and activity. Further, druglike ness for all the synthesized compounds were disclosed. Finally, in silico molecular docking studies were evaluated with E. coli colicin E9 DNAse (PDB ID:1BXI) and S. aureus dihydrofolate reductase (PDB ID: 3SRW).