Page 82 - AIH-1-2

Artificial Intelligence in Health

ORIGINAL RESEARCH ARTICLE
Discovery of new antibiotics using AI-guided

spectroscopy and 3D drug-protein computer
simulation technologies to combat MDR

bacteria-associated mortality

Asit Kumar Chakraborty*, Meghna Maity, and Sumana Sahoo
Department of Biochemistry and Biotechnology, Faculty of Oriental Institute of Science and
Technology, Vidyasagar University, Midnapore, West Bengal, India

Abstract

Multidrug-resistant (MDR), extensively drug-resistant (XDR), and totally drug-
resistant bacteria can cause sepsis and death in patients due to their ability
to inactivate most antibiotics, including ampicillin, tetracycline, streptomycin,
chloramphenicol, erythromycin, and ciprofloxacin. This paper aims to review
recent advancements in synthetic antibiotics, lantibiotics, and phytoantibiotics
and to present our research on phytoantibiotics, specifically focusing on CU1 and
NU2. While third- and fifth-generation synthetic antibiotics such as meropenem,
moxifloxacin, amikacin, and tigecycline are currently relied upon for treating
*Corresponding author: MDR infections, research is underway to develop peptide antibiotics known as
Asit Kumar Chakraborty
(chakraakc@gmail.com) lantibiotics (e.g., nisins, bacteriocins, and salivaricins). Lantibiotics such as nisin-A
and salivaricin-B have demonstrated efficacy in curing numerous MDR infections,
Citation: Chakraborty AK,
Maity M, Sahoo S. Discovery of while phytochemicals such as artemisinin and quinine have shown effectiveness
new antibiotics using AI-guided against chloroquine-resistant Plasmodium falciparum infections (malaria). In
spectroscopy and 3D drug-protein our study, we utilized techniques such as mass spectroscopy, nuclear magnetic
computer simulation technologies
to combat MDR bacteria-associated resonance, and Fourier transform infrared spectroscopy in conjunction with
mortality. Artif Intell Health. artificial intelligence (AI) and computer simulation technologies to determine
2024;1(2): 76-95. the structure of phytochemicals. Our results revealed that CU1, derived from
doi: 10.36922/aih.2284 Cassia fistula bark ethanol extract, exhibits potent antibiotic activity against XDR
Received: November 21, 2023 bacteria by targeting the RNA polymerases of Escherichia coli and Mycobacterium
Accepted: January 17, 2024 tuberculosis. Consequently, our MDR-Cure extract containing CU1 represents
a promising antibacterial Ayurvedic medicine specifically tailored for skin and
Published Online: April 23, 2024 nail infections. Similarly, NU2 poly-fluorophosphate-glycosides from Suregada
Copyright: © 2024 Author(s). multiflora roots ethanol extract exhibited strong inhibitory effects on XDR bacteria
This is an Open-Access article by targeting DNA topoisomerase I. Recently, many cyclic peptide antibiotics have
distributed under the terms of the
Creative Commons Attribution been synthesized in vitro using computer-guided AI technologies to predict 3D
License, permitting distribution, drug-enzyme interactions and are currently undergoing clinical trials. Our ultimate
and reproduction in any medium, goal is to combat XDR bacteria-associated deaths, which are predicted to escalate
provided the original work is
properly cited. as we approach 2050.
Publisher’s Note: AccScience
Publishing remains neutral with Keywords: Lantibiotics; Phytoantibiotics; Meropenem; Moxifloxacin; Salivaricin;
regard to jurisdictional claims in
published maps and institutional Extensively drug-resistant tuberculosis
affiliations.

Volume 1 Issue 2 (2024) 76 doi: 10.36922/aih.2284