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Fulltext Investigation of biometabolites and novel antimicrobial peptides derived from promising source Cordyceps militaris and effect of non-small cell lung cancer genes computationally

Afzal M, Abusalah MAHA, Shehzadi N, Absar M, Ahmed N, Khan S, et al.

PLoS One, 2025;20(1):e0310103.
PMID: 39847593 DOI: 10.1371/journal.pone.0310103

Mushrooms are considered one of the safe and effective medications because they have great economic importance due to countless biological properties. Cordyceps militaris contains bioactive compounds with antioxidant, antimicrobial and anti-cancerous properties. This study was projected to analyze the potentials of biometabolites and to extract antimicrobial peptides and protein from the C. militaris. An in-vitro analysis of biometabolites and antimicrobial peptides was performed to investigate their pharmacological potentials followed by quantification and characterization of extracted protein. Computational analysis on non-small cell lung cancer genes (NSCLC) was performed on quantified compounds to interpret the biometabolites from C. militaris that could be potential drug candidate molecules with high specificity and potency. A total of 34 compounds representing 100% of total detected constituents identified were identified using GCMS analysis and 20 compounds using LC-MS which showed strong biological activities. FT-IR spectroscopy manifest powerful instant peaks to have different bioactive components including carboxylic acid, phenols, amines and alkanes present in methanolic extract of C. militaris. In C. militaris, higher protein concentration was observed in 70% concentration of protein extract (500 μg/ml ± 0.025). The best antioxidant activity (% Radical scavenging activity) of methanolic extracts was 80a ± 0.03, antidiabetic activity was 37 ± 0.057 and anti-inflammatory activity was 40 ± 0.021 at 12 mg/ml. Antibacterial activity for different concentrations of Cordyceps protein and methanolic extracts was significantly (p < 0.05). Indolizine, 2-(4-methylphenyl) has most binding affinity (micromolar) and optimized properties to be selected as the lead inhibitor. It interacts favorably with the active site of RET gene of NSCLC and is neuroprotective and hepatoprotective.
A Review of In Silico and In Vitro Approaches in the Fight Against Carbapenem-Resistant Enterobacterales

Absar M, Zaidah AR, Mahmood A, Ahmad S, Ejaz H, Ahmed N, et al.

J Clin Lab Anal, 2025 Apr 09.
PMID: 40205812 DOI: 10.1002/jcla.70018

OBJECTIVES: The rise in carbapenem-resistant Enterobacterales (CRE) has reinforced the global quest for developing effective therapeutics. Traditional drug discovery approaches have been inadequate in overcoming this challenge due to their resource and time constraints.
METHODS: English literature was searched by structured queries related to our review between January 1, 2020, and December 31, 2024.
RESULTS: The key resistance mechanisms in CRE, such as enzymatic hydrolysis, decreased permeability, and efflux pump overexpression, have been examined in this review. Computational technologies have become pivotal in discovering novel antimicrobial agents with improved accuracy and efficiency. Besides this, the review highlights the advances in structure- and ligand-based drug discovery approaches for identifying potential drugs against CRE. Recent studies demonstrating the use of such in silico techniques to develop targeted drugs against CRE have also been explored. Moreover, this review also underscores the significance of integrating both in silico and in vitro techniques to counter resistance in Enterobacterales, supported by the latest studies. However, these promising computational technologies have a few major drawbacks, such as a lack of standardized parameterization, potentially false positives, and the complexity of effective clinical translations. The drug regulatory barriers also restrict the progress of new antimicrobials for market approval.
CONCLUSION: The use of computational technologies for antimicrobial inhibitor discovery is gaining popularity, and it can be expedited by refining computational techniques and integrating them with reliable in vitro validation. The use of innovative hybrid in silico and in vitro technologies is the need of the hour to tackle CRE and mitigate the global threat of antimicrobial resistance.

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