Abstract
In recent decades, antimicrobial resistance has been augmented as a global concern to public health owing to the global spread of multidrug-resistant strains from different ESKAPE pathogens. This alarming trend and the lack of new antibiotics with novel modes of action in the pipeline necessitate the development of non-antibiotic ways to treat illnesses caused by these isolates. In molecular biology, computational approaches have become crucial tools, particularly in one of the most challenging areas of multidrug resistance. The rapid advancements in bioinformatics have led to a plethora of computational approaches involving genomics, systems biology, and structural biology currently gaining momentum among molecular biologists since they can be useful and provide valuable information on the complex mechanisms of AMR research in ESKAPE pathogens. These computational approaches would be helpful in elucidating the AMR mechanisms, identifying important hub genes/proteins, and their promising targets together with their interactions with important drug targets, which is a crucial step in drug discovery. Therefore, the present review aims to provide holistic information on currently employed bioinformatic tools and their application in the discovery of multifunctional novel therapeutic drugs to combat the current problem of AMR in ESKAPE pathogens. The review also summarizes the recent advancement in the AMR research in ESKAPE pathogens utilizing the in silico approaches.
Similar content being viewed by others
References
Ali S, Alam M, Hasan GM, Hassan MI (2022) Potential therapeutic targets of Klebsiella pneumoniae: a multi-omics review perspective. Brief Funct Genomics 21:63–77. https://doi.org/10.1093/bfgp/elab038
Anitha P, Anbarasu A, Ramaiah S (2016) Gene network analysis reveals the association of important functional partners involved in antibiotic resistance: A report on an important pathogenic bacterium Staphylococcus aureus. Gene 575:253–263. https://doi.org/10.1016/j.gene.2015.08.068
Anitha P, Anbarasu A, Ramaiah S (2014) Computational gene network study on antibiotic resistance genes of Acinetobacter baumannii. Comput Biol Med 48:17–27. https://doi.org/10.1016/j.compbiomed.2014.02.009
Ashok G, Miryala SK, Anbarasu A, Ramaiah S (2021) Integrated systems biology approach using gene network analysis to identify the important pathways and new potential drug targets for Neuroblastoma. Gene Rep 23:101101. https://doi.org/10.1016/j.genrep.2021.101101
Basu S, Joshi SM, Ramaiah S, Anbarasu A (2022) Designing Anti-Microbial Peptides Against Major β-Lactamase Enzymes in Clinically Important Gram-Negative Bacterial Pathogens: An In-Silico Study. Probiotics Antimicrob Proteins 14:263–276. https://doi.org/10.1007/s12602-022-09929-1
Basu S, Naha A, Veeraraghavan B et al (2021a) In silico structure evaluation of BAG3 and elucidating its association with bacterial infections through protein–protein and host-pathogen interaction analysis. J Cell Biochem jcb 29953. https://doi.org/10.1002/jcb.29953
Basu S, Ramaiah S, Anbarasu A (2021b) In-silico strategies to combat COVID-19: A comprehensive review. Biotechnol Genet Eng Rev 37:64–81. https://doi.org/10.1080/02648725.2021.1966920
Basu S, Veeraraghavan B, Ramaiah S, Anbarasu A (2020) Novel cyclohexanone compound as a potential ligand against SARS-CoV-2 main-protease. Microb Pathog 149:104546. https://doi.org/10.1016/j.micpath.2020.104546
Bhatia P, Sharma A, George AJ et al (2021) Antibacterial activity of medicinal plants against ESKAPE: An update. Heliyon 7:e06310. https://doi.org/10.1016/j.heliyon.2021.e06310
Bhattacharjya S, Mohid SA, Bhunia A (2022) Atomic-Resolution Structures and Mode of Action of Clinically Relevant Antimicrobial Peptides. Int J Mol Sci 23:4558. https://doi.org/10.3390/ijms23094558
Bhattacharjya S, Straus SK (2020) Design, Engineering and Discovery of Novel α-Helical and β-Boomerang Antimicrobial Peptides against Drug Resistant Bacteria. Int J Mol Sci 21:5773. https://doi.org/10.3390/ijms21165773
Casadevall A, Pirofski L (2000) Host-Pathogen Interactions: Basic Concepts of Microbial Commensalism, Colonization, Infection, and Disease. Infect Immun 68:6511–6518. https://doi.org/10.1128/IAI.68.12.6511-6518.2000
Cauwerts K, Decostere A, De Graef EM et al (2007) High prevalence of tetracycline resistance in Enterococcus isolates from broilers carrying the erm(B) gene. Avian Pathol 36:395–399. https://doi.org/10.1080/03079450701589167
Chandler CIR (2019) Current accounts of antimicrobial resistance: stabilisation, individualisation and antibiotics as infrastructure. Palgrave Commun 5:15–17. https://doi.org/10.1057/s41599-019-0263-4
Crofts TS, Gasparrini AJ, Dantas G (2017) Next-generation approaches to understand and combat the antibiotic resistome. Nat Rev Microbiol 15:422–434. https://doi.org/10.1038/nrmicro.2017.28
Cui P, Feng L, Zhang L et al (2020) Antimicrobial Resistance, Virulence Genes, and Biofilm Formation Capacity Among Enterococcus species From Yaks in Aba Tibetan Autonomous Prefecture, China. https://doi.org/10.3389/fmicb.2020.01250. Front Microbiol 11:
Dalal V, Dhankhar P, Singh V et al (2021) Structure-Based Identification of Potential Drugs Against FmtA of Staphylococcus aureus: Virtual Screening. MM-GBSA and QM/MM Protein J 40:148–165. https://doi.org/10.1007/s10930-020-09953-6. Molecular Dynamics
Dar AM, Mir S (2017) Molecular Docking: Approaches, Types, Applications and Basic Challenges. J Anal Bioanal Tech 08. https://doi.org/10.4172/2155-9872.1000356
Dash R, Bhattacharjya S (2021) Thanatin: An Emerging Host Defense Antimicrobial Peptide with Multiple Modes of Action. Int J Mol Sci 22:1522. https://doi.org/10.3390/ijms22041522
Davin-Regli A, Lavigne J-P, Pagès J-M (2019) Enterobacter spp.: Update on Taxonomy, Clinical Aspects, and Emerging Antimicrobial Resistance. Clin Microbiol Rev 32. https://doi.org/10.1128/CMR.00002-19
Davin-Regli A, Pagès J-M (2015) Enterobacter aerogenes and Enterobacter cloacae; versatile bacterial pathogens confronting antibiotic treatment. Front Microbiol 6. https://doi.org/10.3389/fmicb.2015.00392
Debroy R, Miryala SK, Naha A et al (2020) Gene interaction network studies to decipher the multi-drug resistance mechanism in Salmonella enterica serovar Typhi CT18 reveal potential drug targets. Microb Pathog 142:104096. https://doi.org/10.1016/j.micpath.2020.104096
Edwards YJK, Cottage A (2003) Bioinformatics Methods to Predict Protein Structure and Function: A Practical Approach. Mol Biotechnol 23:139–166. https://doi.org/10.1385/MB:23:2:139
El-Sayed Ahmed MAE-G, Zhong L-L, Shen C et al (2020) Colistin and its role in the Era of antibiotic resistance: an extended review (2000–2019). Emerg Microbes Infect 9:868–885. https://doi.org/10.1080/22221751.2020.1754133
Enfield KB, Huq NN, Gosseling MF et al (2014) Control of Simultaneous Outbreaks of Carbapenemase-Producing Enterobacteriaceae and Extensively Drug-Resistant Acinetobacter baumannii Infection in an Intensive Care Unit Using Interventions Promoted in the Centers for Disease Control and Prevention 2012. Infect Control Hosp Epidemiol 35:810–817. https://doi.org/10.1086/676857
Eyraud A, Tattevin P, Chabelskaya S, Felden B (2014) A small RNA controls a protein regulator involved in antibiotic resistance in Staphylococcus aureus. Nucleic Acids Res 42:4892–4905. https://doi.org/10.1093/nar/gku149
Farhadi T, Fakharian A, Ovchinnikov RS (2018) Virtual Screening for Potential Inhibitors of CTX-M-15 Protein of Klebsiella pneumoniae. Interdiscip Sci Comput Life Sci 10:694–703. https://doi.org/10.1007/s12539-017-0222-y
Farmer R, Gautam B, Singh S et al (2010) Virtual screening of AmpC/β-lactamase as target for antimicrobial resistance in Pseudomonas aeruginosa. Bioinformation 4:290–294. https://doi.org/10.6026/97320630004290
Gallo JM (2010) Pharmacokinetic/ Pharmacodynamic-Driven Drug Development. Mt Sinai J Med A J Transl Pers Med 77:381–388. https://doi.org/10.1002/msj.20193
Ghirga F, Stefanelli R, Cavinato L et al (2020) A novel colistin adjuvant identified by virtual screening for ArnT inhibitors. J Antimicrob Chemother 75:2564–2572. https://doi.org/10.1093/jac/dkaa200
Goler-Baron V, Assaraf YG (2011) Structure and Function of ABCG2-Rich Extracellular Vesicles Mediating Multidrug Resistance. PLoS ONE 6:e16007. https://doi.org/10.1371/journal.pone.0016007
Gordon NC, Price JR, Cole K et al (2014) Prediction of Staphylococcus aureus Antimicrobial Resistance by Whole-Genome Sequencing. J Clin Microbiol 52:1182–1191. https://doi.org/10.1128/JCM.03117-13
Grimes T, Potter SS, Datta S (2019) Integrating gene regulatory pathways into differential network analysis of gene expression data. Sci Rep 9:1–12. https://doi.org/10.1038/s41598-019-41918-3
Guha R (2013) On Exploring Structure–Activity Relationships. pp 81–94
Gupta V, Ye G, Olesky M et al (2019) Trends in resistant Enterobacteriaceae and Acinetobacter species in hospitalized patients in the United States: 2013–2017. BMC Infect Dis 19:742. https://doi.org/10.1186/s12879-019-4387-3
Hilliam Y, Kaye S, Winstanley C (2020) Pseudomonas aeruginosa and microbial keratitis. J Med Microbiol 69:3–13. https://doi.org/10.1099/jmm.0.001110
Horna G, Ruiz J (2021) Type 3 secretion system of Pseudomonas aeruginosa. Microbiol Res 246:126719. https://doi.org/10.1016/j.micres.2021.126719
Hosen MI, Tanmoy AM, Mahbuba D, Al et al (2014) Application of a subtractive genomics approach for in silico identification and characterization of novel drug targets in Mycobacterium tuberculosis F11. Interdiscip Sci Comput Life Sci 6:48–56. https://doi.org/10.1007/s12539-014-0188-y
Hossain T, Kamruzzaman M, Choudhury TZ et al (2017) Application of the Subtractive Genomics and Molecular Docking Analysis for the Identification of Novel Putative Drug Targets against Salmonella enterica subsp. enterica serovar Poona. Biomed Res Int 2017:1–9. https://doi.org/10.1155/2017/3783714
Hunt M, Mather AE, Sánchez-Busó L et al (2017) ARIBA: rapid antimicrobial resistance genoty** directly from sequencing reads. Microb Genomics 3. https://doi.org/10.1099/mgen.0.000131
Hwang SM, Cho HW, Kim TY et al (2021) Whole-Genome Sequencing for Investigating a Health Care-Associated Outbreak of Carbapenem-Resistant Acinetobacter baumannii. Diagnostics 11:201. https://doi.org/10.3390/diagnostics11020201
Justino GC, Nascimento CP, Justino MC (2021) Molecular dynamics simulations and analysis for bioinformatics undergraduate students. Biochem Mol Biol Educ 49:570–582. https://doi.org/10.1002/bmb.21512
Karthika A, Ramachandran B, Chitra J et al (2021) Molecular dynamics simulation of Toxin-Antitoxin (TA) system in Acinetobacter baumannii to explore the novel mechanism for inhibition of cell wall biosynthesis: Zeta Toxin as an effective therapeutic target. J Cell Biochem 122:1832–1847. https://doi.org/10.1002/jcb.30137
Kesheri M, Kanchan S, Chowdhury S, Sinha RP (2015) Secondary and Tertiary Structure Prediction of Proteins: A Bioinformatic Approach. pp 541–569
Khaledi A, Schniederjans M, Pohl S et al (2016) Transcriptome Profiling of Antimicrobial Resistance in Pseudomonas aeruginosa. Antimicrob Agents Chemother 60:4722–4733. https://doi.org/10.1128/AAC.00075-16
Khezri A, Avershina E, Ahmad R (2021) Plasmid identification and plasmid-mediated antimicrobial gene detection in norwegian isolates. Microorganisms 9:1–13. https://doi.org/10.3390/microorganisms9010052
Kidd TJ, Mills G, Sá-Pessoa J et al (2017) A Klebsiella pneumoniae antibiotic resistance mechanism that subdues host defences and promotes virulence. EMBO Mol Med 9:430–447. https://doi.org/10.15252/emmm.201607336
Köser CU, Ellington MJ, Peacock SJ (2014) Whole-genome sequencing to control antimicrobial resistance. Trends Genet 30:401–407. https://doi.org/10.1016/j.tig.2014.07.003
Lean S-S, Yeo CC, Suhaili Z, Thong K-L (2015) Whole-genome analysis of an extensively drug-resistant clinical isolate of Acinetobacter baumannii AC12: Insights into the mechanisms of resistance of an ST195 clone from Malaysia. Int J Antimicrob Agents 45:178–182. https://doi.org/10.1016/j.ijantimicag.2014.10.015
Lebreton F, van Schaik W, Sanguinetti M et al (2012) AsrR Is an Oxidative Stress Sensing Regulator Modulating Enterococcus faecium Opportunistic Traits, Antimicrobial Resistance, and Pathogenicity. PLoS Pathog 8:e1002834. https://doi.org/10.1371/journal.ppat.1002834
Lee T, Pang S, Stegger M et al (2020) A three-year whole genome sequencing perspective of Enterococcus faecium sepsis in Australia. PLoS ONE 15:e0228781. https://doi.org/10.1371/journal.pone.0228781
Lokhande KB, Pawar SV, Madkaiker S et al (2022) High throughput virtual screening and molecular dynamics simulation analysis of phytomolecules against BfmR of Acinetobacter baumannii : anti-virulent drug development campaign. J Biomol Struct Dyn 1–15. https://doi.org/10.1080/07391102.2022.2038271
Loomba P, Taneja J, Mishra B (2010) Methicillin and vancomycin resistant S. aureus in hospitalized patients. J Glob Infect Dis 2:275. https://doi.org/10.4103/0974-777X.68535
Low YM, Chong CW, Yap IKS et al (2018) Elucidating the survival and response of carbapenem resistant Klebsiella pneumoniae after exposure to imipenem at sub-lethal concentrations. Pathog Glob Health 112:378–386. https://doi.org/10.1080/20477724.2018.1538281
Luo L, Wu L, **ao Y et al (2015) Enhancing pili assembly and biofilm formation in Acinetobacter baumannii ATCC19606 using non-native acyl-homoserine lactones. BMC Microbiol 15:62. https://doi.org/10.1186/s12866-015-0397-5
Ma Y, Liu Y, Cheng J (2018) Protein Secondary Structure Prediction Based on Data Partition and Semi-Random Subspace Method. Sci Rep 8:9856. https://doi.org/10.1038/s41598-018-28084-8
Matamoros-Recio A, Franco-Gonzalez JF, Forgione RE et al (2021) Understanding the Antibacterial Resistance: Computational Explorations in Bacterial Membranes. ACS Omega 6:6041–6054. https://doi.org/10.1021/acsomega.0c05590
McGuinness WA, Malachowa N, DeLeo FR (2017) Vancomycin Resistance in Staphylococcus aureus. Yale J Biol Med 90:269–281
Messaoudi A, Belguith H, Ben Hamida J (2013) Homology modeling and virtual screening approaches to identify potent inhibitors of VEB-1 β-lactamase. Theor Biol Med Model 10:22. https://doi.org/10.1186/1742-4682-10-22
Miryala SK, Anbarasu A, Ramaiah S (2018) Discerning molecular interactions: A comprehensive review on biomolecular interaction databases and network analysis tools. Gene 642:84–94. https://doi.org/10.1016/j.gene.2017.11.028
Miryala SK, Anbarasu A, Ramaiah S (2020) Role of SHV-11, a Class A β-Lactamase, Gene in Multidrug Resistance among Klebsiella pneumoniae Strains and Understanding Its Mechanism by Gene Network Analysis. Microb Drug Resist 26:900–908. https://doi.org/10.1089/mdr.2019.0430
Miryala SK, Anbarasu A, Ramaiah S (2019) Systems biology studies in Pseudomonas aeruginosa PA01 to understand their role in biofilm formation and multidrug efflux pumps. Microb Pathog 136:103668. https://doi.org/10.1016/j.micpath.2019.103668
Miryala SK, Basu S, Naha A et al (2022) Datasets comprising the quality validations of simulated protein-ligand complexes and SYBYL docking scores of bioactive natural compounds as inhibitors of Mycobacterium tuberculosis protein-targets. Data Br 42:108146. https://doi.org/10.1016/j.dib.2022.108146
Miryala SK, Basu S, Naha A et al (2021) Identification of bioactive natural compounds as efficient inhibitors against Mycobacterium tuberculosis protein-targets: A molecular docking and molecular dynamics simulation study. J Mol Liq 341:117340. https://doi.org/10.1016/j.molliq.2021.117340
Miryala SK, Ramaiah S (2019) Exploring the multi-drug resistance in Escherichia coli O157:H7 by gene interaction network: A systems biology approach. Genomics 111:958–965. https://doi.org/10.1016/j.ygeno.2018.06.002
Miryala SK, Ramaiah S (2022) Cellular and molecular level host-pathogen interactions in Francisella tularensis: A microbial gene network study. Comput Biol Chem 96:107601. https://doi.org/10.1016/j.compbiolchem.2021.107601
Mwangi J, Hao X, Lai R, Zhang Z-Y (2019) Antimicrobial peptides: new hope in the war against multidrug resistance. Zool Res 40:488–505. https://doi.org/10.24272/j.issn.2095-8137.2019.062
Naaz F, Khan A, Kumari A et al (2021) 1,3,4-oxadiazole conjugates of capsaicin as potent NorA efflux pump inhibitors of Staphylococcus aureus. Bioorg Chem 113:105031. https://doi.org/10.1016/j.bioorg.2021.105031
Naha A, Kumar Miryala S, Debroy R et al (2020) Elucidating the multi-drug resistance mechanism of Enterococcus faecalis V583: A gene interaction network analysis. Gene 748:144704. https://doi.org/10.1016/j.gene.2020.144704
Naha A, Vijayakumar S, Lal B et al (2021) Genome sequencing and molecular characterisation of XDR Acinetobacter baumannii reveal complexities in resistance: Novel combination of sulbactam–durlobactam holds promise for therapeutic intervention. J Cell Biochem 122:1946–1957. https://doi.org/10.1002/jcb.30156
Navon-Venezia S, Kondratyeva K, Carattoli A (2017) Klebsiella pneumoniae: A major worldwide source and shuttle for antibiotic resistance. FEMS Microbiol Rev 41:252–275. https://doi.org/10.1093/femsre/fux013
Ndagi U, Falaki AA, Abdullahi M et al (2020) Antibiotic resistance: bioinformatics-based understanding as a functional strategy for drug design. RSC Adv 10:18451–18468. https://doi.org/10.1039/D0RA01484B
Nourani E, Khunjush F, DurmuÅŸ S (2015) Computational approaches for prediction of pathogen-host protein-protein interactions. Front Microbiol 6. https://doi.org/10.3389/fmicb.2015.00094
Padilla E, Llobet E, Doménech-Sánchez A et al (2010) Klebsiella pneumoniae AcrAB Efflux Pump Contributes to Antimicrobial Resistance and Virulence. Antimicrob Agents Chemother 54:177–183. https://doi.org/10.1128/AAC.00715-09
Pandurangan AP, Ascher DB, Thomas SE, Blundell TL (2017) Genomes, structural biology and drug discovery: combating the impacts of mutations in genetic disease and antibiotic resistance. Biochem Soc Trans 45:303–311. https://doi.org/10.1042/BST20160422
Pfaller MA, Cormican M, Flamm RK et al (2019) Temporal and geographic variation in antimicrobial susceptibility and resistance patterns of Enterococci: Results from the SENTRY Antimicrobial Surveillance Program, 1997–2016. Open Forum Infect Dis 6:S54–S62. https://doi.org/10.1093/ofid/ofy344
Quainoo S, Coolen JPM, van Hijum SAFT et al (2017) Whole-Genome Sequencing of Bacterial Pathogens: the Future of Nosocomial Outbreak Analysis. Clin Microbiol Rev 30:1015–1063. https://doi.org/10.1128/CMR.00016-17
Ragupathi ND, Bakthavatchalam Y, Mathur P et al (2019) Plasmid profiles among some ESKAPE pathogens in a tertiary care centre in south India. Indian J Med Res 149:222. https://doi.org/10.4103/ijmr.IJMR_2098_17
Rao M, Rashid FA, Shukor S et al (2020) Detection of Antimicrobial Resistance Genes Associated with Carbapenem Resistance from the Whole-Genome Sequence of Acinetobacter baumannii Isolates from Malaysia. Can J Infect Dis Med Microbiol 2020:1–9. https://doi.org/10.1155/2020/5021064
Rasheed MA, Iqbal MN, Saddick S et al (2021) Identification of Lead Compounds against Scm (fms10) in Enterococcus faecium Using Computer Aided Drug Designing. Life 11:77. https://doi.org/10.3390/life11020077
Sabatini S, Gosetto F, Iraci N et al (2013) Re-evolution of the 2-Phenylquinolines: Ligand-Based Design, Synthesis, and Biological Evaluation of a Potent New Class of Staphylococcus aureus NorA Efflux Pump Inhibitors to Combat Antimicrobial Resistance. J Med Chem 56:4975–4989. https://doi.org/10.1021/jm400262a
Saha M, Sarkar A (2021) Review on Multiple Facets of Drug Resistance: A Rising Challenge in the 21st Century. J Xenobiotics 11:197–214. https://doi.org/10.3390/jox11040013
Santajit S, Indrawattana N (2016) Mechanisms of Antimicrobial Resistance in ESKAPE Pathogens. Biomed Res Int 2016:. https://doi.org/10.1155/2016/2475067
Schloss PD, Handelsman J (2003) Biotechnological prospects from metagenomics. Curr Opin Biotechnol 14:303–310. https://doi.org/10.1016/S0958-1669(03)00067-3
Schniederjans M, Koska M, Häussler S (2017) Transcriptional and Mutational Profiling of an Aminoglycoside-Resistant Pseudomonas aeruginosa Small-Colony Variant. Antimicrob Agents Chemother 61. https://doi.org/10.1128/AAC.01178-17
Schürch AC, van Schaik W (2017) Challenges and opportunities for whole-genome sequencing-based surveillance of antibiotic resistance. Ann N Y Acad Sci 1388:108–120. https://doi.org/10.1111/nyas.13310
Shafiee F, Naji Esfahani SS, Hakamifard A, Soltani R (2021) In vitro synergistic effect of colistin and ampicillin/sulbactam with several antibiotics against clinical strains of multi-drug resistant Acinetobacter baumannii. Indian J Med Microbiol 39:358–362. https://doi.org/10.1016/j.ijmmb.2021.04.006
Shankar C, Basu S, Lal B et al (2021) Aerobactin Seems To Be a Promising Marker Compared With Unstable RmpA2 for the Identification of Hypervirulent Carbapenem-Resistant Klebsiella pneumoniae: In Silico and In Vitro Evidence. Front Cell Infect Microbiol 11. https://doi.org/10.3389/fcimb.2021.709681
Shi J, Yan Y, Links MG et al (2019) Antimicrobial resistance genetic factor identification from whole-genome sequence data using deep feature selection. BMC Bioinformatics 20:535. https://doi.org/10.1186/s12859-019-3054-4
Sigurdsson G, Fleming RMT, Heinken A, Thiele I (2012) A Systems Biology Approach to Drug Targets in Pseudomonas aeruginosa Biofilm. PLoS ONE 7:e34337. https://doi.org/10.1371/journal.pone.0034337
Singh P, Jamal S, Ahmed F et al (2021) Computational modeling and bioinformatic analyses of functional mutations in drug target genes in Mycobacterium tuberculosis. Comput Struct Biotechnol J 19:2423–2446. https://doi.org/10.1016/j.csbj.2021.04.034
Sobolev OV, Afonine PV, Moriarty NW et al (2020) A Global Ramachandran Score Identifies Protein Structures with Unlikely Stereochemistry. Structure 28:1249–1258e2. https://doi.org/10.1016/j.str.2020.08.005
Stoesser N, Batty EM, Eyre DW et al (2013) Predicting antimicrobial susceptibilities for Escherichia coli and Klebsiella pneumoniae isolates using whole genomic sequence data. J Antimicrob Chemother 68:2234–2244. https://doi.org/10.1093/jac/dkt180
Strateva T, Mitov I (2011) Contribution of an arsenal of virulence factors to pathogenesis of Pseudomonas aeruginosa infections. Ann Microbiol 61:717–732. https://doi.org/10.1007/s13213-011-0273-y
Su M, Satola SW, Read TD (2019) Genome-Based Prediction of Bacterial Antibiotic Resistance. J Clin Microbiol 57. https://doi.org/10.1128/JCM.01405-18
Sugimoto S, Iwamoto T, Takada K et al (2013) Staphylococcus epidermidis Esp Degrades Specific Proteins Associated with Staphylococcus aureus Biofilm Formation and Host-Pathogen Interaction. J Bacteriol 195:1645–1655. https://doi.org/10.1128/JB.01672-12
Sun D, Jeannot K, **ao Y, Knapp CW (2019) Editorial: Horizontal Gene Transfer Mediated Bacterial Antibiotic Resistance. Front Microbiol 10. https://doi.org/10.3389/fmicb.2019.01933
Takaya D, Takeda-Shitaka M, Terashi G et al (2008) Bioinformatics Based Ligand-Docking and in-Silico Screening. Chem Pharm Bull 56:742–744. https://doi.org/10.1248/cpb.56.742
Tiwari V (2019) Post-translational modification of ESKAPE pathogens as a potential target in drug discovery. Drug Discov Today 24:814–822. https://doi.org/10.1016/j.drudis.2018.12.005
Tolios A, De Las Rivas J, Hovig E et al (2020) Computational approaches in cancer multidrug resistance research: Identification of potential biomarkers, drug targets and drug-target interactions. Drug Resist Updat 48:100662. https://doi.org/10.1016/j.drup.2019.100662
Vaara M (2019) Polymyxins and Their Potential Next Generation as Therapeutic Antibiotics. Front Microbiol 10. https://doi.org/10.3389/fmicb.2019.01689
Vakser IA, Deeds EJ (2019) Computational approaches to macromolecular interactions in the cell. Curr Opin Struct Biol 55:59–65. https://doi.org/10.1016/j.sbi.2019.03.012
Varghese R, Basu S, Neeravi A et al (2022) Emergence of Meropenem Resistance Among Cefotaxime Non-susceptible Streptococcus pneumoniae: Evidence and Challenges. Front Microbiol 12. https://doi.org/10.3389/fmicb.2021.810414
Waddington C, Carey ME, Boinett CJ et al (2022) Exploiting genomics to mitigate the public health impact of antimicrobial resistance. Genome Med 14:15. https://doi.org/10.1186/s13073-022-01020-2
Wagner T, Joshi B, Janice J et al (2018) Enterococcus faecium produces membrane vesicles containing virulence factors and antimicrobial resistance related proteins. J Proteom 187:28–38. https://doi.org/10.1016/j.jprot.2018.05.017
Wu F, Zhou Y, Li L et al (2020) Computational Approaches in Preclinical Studies on Drug Discovery and Development. Front Chem 8. https://doi.org/10.3389/fchem.2020.00726
Wyres KL, Holt KE (2018) Klebsiella pneumoniae as a key trafficker of drug resistance genes from environmental to clinically important bacteria. Curr Opin Microbiol 45:131–139. https://doi.org/10.1016/j.mib.2018.04.004
Zárate S, Morales P, Świderek K et al (2019) A Molecular Modeling Approach to Identify Novel Inhibitors of the Major Facilitator Superfamily of Efflux Pump Transporters. Antibiotics 8:25. https://doi.org/10.3390/antibiotics8010025
Zhang L, Fritsch M, Hammond L et al (2013) Identification of Genes Involved in Pseudomonas aeruginosa Biofilm-Specific Resistance to Antibiotics. PLoS ONE 8:e61625. https://doi.org/10.1371/journal.pone.0061625
Acknowledgements
The authors gratefully acknowledge the Indian Council of Medical Research (ICMR), the Government of India agency, for the research grant (IRIS ID: 2020 − 0690). The authors would like to thank the Management of VIT, Vellore for the technical support. The authors would like to acknowledge Mr. Miryala SK (Post Doctoral Fellow, IIT Bombay, Mumbai), Mr. Soumya Basu, Mr. Aniket Naha and Mr. Hithesh Kumar C.K. (ICMR-Research Assistant) for genomics and structural biology inputs; and Ms. Gayathri Ashok (Teaching cum Research Assistant, VIT, Vellore) for the systems biology inputs. The authors are grateful to english language expert Ms. Lydia Ann Vinod (VIT, Vellore) for hel** us in the language check. Reetika Debroy would like to thank ICMR, New Delhi for her Senior Research Fellowship (ID: 2021-10632).
Funding
The authors gratefully acknowledge the Indian Council of Medical Research (ICMR), the Government of India agency, for the research grant (IRIS ID: 2020 − 0690).
Author information
Authors and Affiliations
Contributions
Study conceptualization and funding requisition were performed by Sudha Ramaiah. Anand Anbarasu critically analysed and designed the study. Priyamvada and Reetika Debroy performed the literature search and drafted the manuscript. All authors read and approved the final manuscript.
Corresponding author
Ethics declarations
Competing Interests
The authors have no relevant financial or non-financial interests to disclose.
Additional information
Publisher’s Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Priyamvada, P., Debroy, R., Anbarasu, A. et al. A comprehensive review on genomics, systems biology and structural biology approaches for combating antimicrobial resistance in ESKAPE pathogens: computational tools and recent advancements. World J Microbiol Biotechnol 38, 153 (2022). https://doi.org/10.1007/s11274-022-03343-z
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s11274-022-03343-z