Computational study on Schiff base derived salicylaldehyde and furfuraldehyde derivatives as potent anti-tubercular agents: prospect to dihydropteroate synthase inhibitors

Abstract

Nowadays, bacterial multidrug resistance has become a commonplace problem in clinics due to several intrinsic factors mediated through resistance to antibacterials obtained via bacterial consortia and extrinsic factors, such as non-uniform antibacterial policy and migration of resistant bacteria through human and other routes. The development of newer, effective anti-mycobacterial candidate(s) is coveted by clinics. Hybrid molecules would be comparatively more emulating against invasive bacterial strains; nevertheless, newer antibiotics are continually added. Herein, designing and developments of two series of Schiff-based salicylaldehyde S1-S7 and furfuraldehyde F1-F7 molecules individually bearing sulfonamide group are described; and those were synthesized and their structures by spectral characterization were confirmed. Concomitantly, molecule dynamic simulations of all atoms had been performed to fathom the mechanism of the action with these leading complexes. These data imply that the synthesized Schiff-based salicylaldehyde hybrids would be promising anti-tubercular compounds, which further need potent pharmacological evaluations.

Communicated by Ramaswamy H. Sarma

Keywords:

• Schiff-base
• synthesis
• tuberculosis
• molecular dynamics

Acknowledgments

C. R. Sahoo is grateful to Siksha O Anusandhan (Deemed to be University), Bhubaneswar, Odisha for PhD research work and the authors are thankful to Deans SPS and IMS & SUM Hospital, Bhubaneswar, Odisha, India.

Disclosure statement

No potential conflict of interest was reported by the authors.

Competing interests

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Authors’ contributions

CRS and SKP have conceptualization of work. CRS, SKP and BD have investigation and data analysis. RNP has reviewing and editing. All authors have approved for publication.

Availability of data and materials

Data will be made available on request.

Ethical approval

In this study ethical approval is not required. This study is involved with chemical synthesis and computational assessment.

Additional information

Funding

This study was supported by the Indian Council of Medical Research, Government of India (ICMR-SRF, File No. 45/3/2020-DDI/BMS)