SYNTHESIS AND MOLECULAR DOCKING STUDY OF 2-ARYL/HETEROARYL-6-CHLOROQUINOLINE-4-CARBOXYLIC ACIDS WITH PLASMODIUM LDH RECEPTOR PROTEIN

Objective: Synthesis and in silico molecular docking studies of 2-aryl/heteroaryl-quinoline-4-carboxylic acid derivatives (3a-j) with plasmodium LDH receptor protein.Methods: The 2-aryl/heteroaryl-quinoline-4-carboxylic acids (3a-j) were obtained by Pfitzinger reaction. Ligands (3a-j) interaction with plasmodium LDH receptor protein was studied through molecular docking method.Results: Good yields of 2-aryl/heteroaryl-quinoline-4-carboxylic acid derivatives (3a-j) were obtained by convenient and economical procedure. Their structures were confirmed by 1H NMR, 13C NMR, and MS spectral analysis. The binding site analysis of the synthesized compounds (3a-j) with plasmodium LDH receptor that are responsible for malaria parasite response was evaluated through molecular docking study. The results reveal that the ligand 3d shows maximum of five hydrogen bonding interactions with binding energy -9.05 kcal/mol, shown to be a promising lead molecule to inhibit Plasmodium LDH receptor.Conclusion: The docking studies of newly synthesized 2-aryl/heteroaryl-quinoline-4-carboxylic acids were found to be very useful ligands for antimalarial therapy particularly on Plasmodium LDH protein. However the installation of still many appropriate substitutions on quinoline moiety would lead to identification of novel antimalarial compounds that ascertained via molecular docking is underway in our lab

SYNTHESIS, ANTIMICROBIAL, ANTIOXIDANT AND DOCKING STUDIES OF (3-METHOXY-5-NITROBENZOFURAN-2-YL)(PHENYL)METHANONE DERIVATIVES.SYNTHESIS, ANTIMICROBIAL, ANTIOXIDANT AND DOCKING STUDY OF (3-ALKOXY-5-NITROBENZOFURAN-2-YL) (PHENYL) METHANONE DERIVATIVES

Objective: Synthesis, antimicrobial, antioxidant and docking studies of (3-methoxy-5-nitrobenzofuran-2-yl)(phenyl)methanone derivatives (2a-j).Methods: The products 2a-j, were obtained from different (3-hydroxy-5-nitrobenzofuran-2-yl)(phenyl)methanonesrefand alkyl bromides in the presence of K2CO3 in DMF at room temperature. Afterwards, characterised through 1H-NMR, [13]C-NMR, ESI-LCMS and elemental analyses. Finally, subjected them for antimicrobial and antioxidant studies through agar well diffusion technique and docking interaction studies through automated docking technique.Results: From the current procedure, the compound 2a has showed the highest antibacterial activity and 2j showed lowest antibacterial activity. None of these (2a-j) have showed antifungal activity. The compound 2d has shown highest free radical scavenging activity and 2e has shown least activity. The biological properties of the synthesised compounds (2a-j) were further supported by docking studies.Conclusion: Successfully synthesised and characterized ten individually novel (3-alkoxy-5-nitrobenzofuran-2-yl)(phenyl)methanone derivatives (2a-j) in one pot procedure and studied antimicrobial, antioxidant and docking properties. Perhaps the present work provides an evidence for the preparation, antimicrobial and antioxidant properties of the novel benzofuran derivatives.Â

Synthesis, crystal structure, ABTS radical-scavenging activity, antimicrobial and docking studies of some novel quinoline derivatives

In this study, a series of nine novel 2-chloroquinolin-3-yl ester derivatives have been synthesized via a two-step protocol from 2-chloroquinoline-3-carbaldehyde. The structures of all these compounds were confirmed by spectral data. The single crystal X-ray structure of two derivatives, (2-chloroquinolin-3-yl)methyl acetate 6a and (2-chloro-6- methylquinolin-3-yl)methyl acetate 6e have also been determined. The synthesized compounds were further evaluated for their ABTS radical-scavenging activity and antimicrobial activities. Amongst all the tested compounds, 6a exhibited maximum scavenging activity with ABTS. Concerning antibacterial and antifungal activities, compound (2-chloro-6-methoxyquinolin-3-yl)methyl 2,4-dichlorobenzoate 6i was found to be the most active in the series against B. subtilis, S. aureus, E. coli, K. pneumonia, C. albicans and A. niger species. The structure-antimicrobial activity relationship of these derivatives were studied using Autodock