AUTHOR=Qasim Aqsa , Jaan Samavia , Wara Tehreem Ul , Shehroz Muhammad , Nishan Umar , Shams Sulaiman , Shah Mohibullah , Ojha Suvash Chandra 

TITLE=Computer-aided genomic data analysis of drug-resistant Neisseria gonorrhoeae for the Identification of alternative therapeutic targets

JOURNAL=Frontiers in Cellular and Infection Microbiology

VOLUME=13

YEAR=2023

URL=https://www.frontiersin.org/journals/cellular-and-infection-microbiology/articles/10.3389/fcimb.2023.1017315

DOI=10.3389/fcimb.2023.1017315

ISSN=2235-2988

ABSTRACT=<p><italic>Neisseria gonorrhoeae</italic> is an emerging multidrug resistance pathogen that causes sexually transmitted infections in men and women. The <italic>N. gonorrhoeae</italic> has demonstrated an emerging antimicrobial resistance against reported antibiotics, hence fetching the attention of researchers to address this problem. The present <italic>in-silico</italic> study aimed to find putative novel drug and vaccine targets against <italic>N. gonorrhoeae</italic> infection by the application of bioinformatics approaches. Core genes set of 69 N<italic>. gonorrhoeae</italic> strains was acquired from complete genome sequences. The essential and non-homologous metabolic pathway proteins of <italic>N. gonorrhoeae</italic> were identified. Moreover, different bioinformatics databases were used for the downstream analysis. The DrugBank database scanning identified 12 novel drug targets in the prioritized list. They were preferred as drug targets against this bacterium. A viable vaccine is unavailable so far against <italic>N. gonorrhoeae</italic> infection. In the current study, two outer-membrane proteins were prioritized as vaccine candidates <italic>via</italic> reverse vaccinology approach. The top lead B and T-cells overlapped epitopes were utilized to generate a chimeric vaccine construct combined with immune-modulating adjuvants, linkers, and PADRE sequences. The top ranked prioritized vaccine construct (V7) showed stable molecular interaction with human immune cell receptors as inferred during the molecular docking and MD simulation analyses. Considerable response for immune cells was interpreted by in-silico immune studies. Additional tentative validation is required to ensure the effectiveness of the prioritized vaccine construct against <italic>N. gonorrhoeae</italic> infection. The identified proteins can be used for further rational drug and vaccine designing to develop potential therapeutic entities against the multi-drug resistant <italic>N. gonorrhoeae</italic>.</p>