Progress and future of the computational design of antimicrobial peptides (AMPs): bio-inspired functional molecules
Literature Information
Andrew S. Paluch, Marco Lattuada
The effectiveness of antibiotics is greatly enhanced by their ability to target invasive organisms involved in the ancient evolutionary battle between hosts and pathogens. Conventional antibiotics no longer offer adequate protection due to the evolution of strategies to evade them. As a result, efforts are needed to design novel replacement antibiotics, making them unique from most other forms of drug development. As drug discovery costs have steadily increased along with the need for novel antibiotics, the interest in antimicrobial peptides (AMPs) as alternative antimicrobial treatments has grown in recent years. As a complement to experimental high-throughput screening, computational methods have become essential in hit and lead discovery in pharmaceutical research. It may be possible to access unexplored chemical space with customized virtual compound libraries. It has been questioned whether screening billions of molecules virtually with the risk of false positives is practical despite their unlimited potential size. In terms of finding novel chemical compounds capable of solving many global problems, machine learning, deep learning, and generative models hold significant promise. It is anticipated that the current challenges and limitations about the applicability of the stated approaches will be overcome in the coming years. However, plenty of advances are still required to achieve their full potential. In this perspective, we review the previous and ongoing work based on the latest scientific breakthroughs and technologies that could offer new opportunities and alternative strategies for developing novel AMPs.
Related Literature
Electronic structure investigation of the evanescent AtO+ ion
André Severo Pereira Gomes, Florent Réal, Nicolas Galland, Celestino Angeli, Renzo Cimiraglia, Valérie Vallet
DOI: 10.1039/C3CP55294B
Trade-offs of the opto-electrical properties of a-Si:H solar cells based on MOCVD BZO films
Ze Chen, Xiao-dan Zhang, Jun-hui Liang, Jia Fang, Xue-jiao Liang, Jian Sun, De-kun Zhang, Xin-liang Chen, Qian Huang, Ying Zhao
DOI: 10.1039/C4CP04066J
Cyclotriphosphazene appended porphyrins and fulleropyrrolidine complexes as supramolecular multiple photosynthetic reaction centers: steady and excited states photophysical investigation
Yogita Pareek, Venugopal Karunakaran, Mangalampalli Ravikanth
DOI: 10.1039/C3CP54269F
The influence of the electrolyte on chemical and morphological modifications of an iron sulfide thin film negative electrode
Feng Liao, Jolanta Światowska, Vincent Maurice, Antoine Seyeux, Lorena H. Klein, Sandrine Zanna, Philippe Marcus
DOI: 10.1039/C4CP04041D
Non-equilibrium segmental dynamics driven by multiwall carbon nanotubes in PS/PVME blends
Priti Xavier, Suryasarathi Bose
DOI: 10.1039/C4CP00832D
Photophysical and structural characterisation of in situ formed quantum dots
A. K. Bansal, F. Antolini, M. T. Sajjad, L. Stroea, S. G. Ramkumar, K.-J. Kass, S. Allard, U. Scherf, I. D. W. Samuel
DOI: 10.1039/C4CP00727A
PICVib: an accurate, fast and simple procedure to investigate selected vibrational modes and evaluate infrared intensities
Marcus V. P. dos Santos, Yaicel G. Proenza, Ricardo L. Longo
DOI: 10.1039/C4CP02279C
Spectroscopic and viscometric elucidation of the interaction between a potential chloride channel blocker and calf-thymus DNA: the effect of medium ionic strength on the binding mode
Aniruddha Ganguly, Soumen Ghosh, Nikhil Guchhait
DOI: 10.1039/C4CP04175E
Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations
T. S. Kuhlman, K. B. Møller, A.-N. Unterreiner
DOI: 10.1039/C4CP00977K
Ab initio and metadynamics studies on the role of essential functional groups in biomineralization of calcium carbonate and environmental situations
Moumita Saharay, R. James Kirkpatrick
DOI: 10.1039/C4CP03904A
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...















![Sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)-2-heptenoate structure Sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)-2-heptenoate structure](https://static.chemtradehub.com/structs/811/81129-83-1-441c.webp)