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Aptamer-functionalized MOFs and AI-driven strategies for early cancer diagnosis and therapeutics

Futane A, Jadhav P, Mustafa AH, Srinivasan A, Narayanamurthy V

Biotechnol Lett, 2024 Feb;46(1):1-17.
PMID: 38155321 DOI: 10.1007/s10529-023-03454-z

Metal-Organic Frameworks (MOFs) have exceptional inherent properties that make them highly suitable for diverse applications, such as catalysis, storage, optics, chemo sensing, and biomedical science and technology. Over the past decades, researchers have utilized various techniques, including solvothermal, hydrothermal, mechanochemical, electrochemical, and ultrasonic, to synthesize MOFs with tailored properties. Post-synthetic modification of linkers, nodal components, and crystallite domain size and morphology can functionalize MOFs to improve their aptamer applications. Advancements in AI and machine learning led to the development of nonporous MOFs and nanoscale MOFs for medical purposes. MOFs have exhibited promise in cancer therapy, with the successful accumulation of a photosensitizer in cancer cells representing a significant breakthrough. This perspective is focused on MOFs' use as advanced materials and systems for cancer therapy, exploring the challenging aspects and promising features of MOF-based cancer diagnosis and treatment. The paper concludes by emphasizing the potential of MOFs as a transformative technology for cancer treatment and diagnosis.
Pharmacophore-based virtual screening and in-silico study of natural products as potential DENV-2 RdRp inhibitors

Roney M, Huq AKMM, Issahaku AR, Soliman MES, Hossain MS, Mustafa AH, et al.

J Biomol Struct Dyn, 2023;41(21):12186-12203.
PMID: 36645141 DOI: 10.1080/07391102.2023.2166123

Dengue fever is a significant public health concern throughout the world, causing an estimated 500,000 hospitalizations and 20,000 deaths each year, despite the lack of effective therapies. The DENV-2 RdRp has been identified as a potential target for the development of new and effective dengue therapies. This research's primary objective was to discover an anti-DENV inhibitor using in silico ligand- and structure-based approaches. To begin, a ligand-based pharmacophore model was developed, and 130 distinct natural products (NPs) were screened. Docking of the pharmacophore-matched compounds were performed to the active site of DENV-2 RdRp protease . Eleven compounds were identified as potential DENV-2 RdRp inhibitors based on docking energy and binding interactions. ADMET and drug-likeness were done to predict their pharmacologic, pharmacokinetic, and drug-likeproperties . Compounds ranked highest in terms of pharmacokinetics and drug-like appearances were then subjected to additional toxicity testing to determine the leading compound. Additionally, MD simulation of the lead compound was performed to confirm the docked complex's stability and the binding site determined by docking. As a result, the lead compound (compound-108) demonstrated an excellent match to the pharmacophore, a strong binding contact and affinity for the RdRp enzyme, favourable pharmacokinetics, and drug-like characteristics. In summary, the lead compound identified in this study could be a possible DENV-2 RdRp inhibitor that may be further studied on in vitro and in vivo models to develop as a drug candidate.Communicated by Ramaswamy H. Sarma.
Fulltext Phytochemical composition and bioactivities of Crataegus aronia as antioxidant, antibacterial and antioxidative stress in red blood cells - Is it a window of hope for children with glucose-6-phosphate dehydrogenase deficiency

Al-Mazaideh GM, Al-Mustafa AH, Alnasser SMA, Nassir-Allah I, Tarawneh KA, Al-Rimawi F, et al.

Heliyon, 2022 Nov;8(11):e11516.
PMID: 36468128 DOI: 10.1016/j.heliyon.2022.e11516

BACKGROUND: Crataegus aronia (C. aronia) extracts have been used medicinally since ancient times and are often utilized in traditional Arab medicine. An extensive study has revealed that Crataegus species have antioxidant, antibacterial, anti-inflammatory, and hypotensive properties.
OBJECTIVES: This work was performed to explore the phytochemical contents of C. aronia extract, as well as its antioxidant and antibacterial properties, and to assess the lipid peroxidation level as an oxidative stress biomarker in erythrocytes.
METHODS: Chemical constituents in the methanolic extract of C. aronia were identified by gas chromatography-mass spectrometry and their relative concentrations were determined. The antioxidant activity of C. aronia extract was determined using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) and ferric reducing antioxidant power (FRAP) assays. The effect of C. aronia on the concentration of malondialdehyde (MDA) in the erythrocyte hemolysates was studied. Also, the crude extract was assessed for its antimicrobial activity through agar diffusion and microbroth dilution assays.
KEY FINDINGS: The DPPH IC50 value of the extract showed that the antioxidants activity was equal to (14.3 μg/mL) and according to FRAP assay, the antioxidant activity was in the range of 33.9 μmol-82.86 μmol Fe+2/g dw. The extract exerts a protective effect against oxidative stress in RBCs and shows a 50% inhibition of malonyldialdehyde (MDA) at 39.48 μg/mL extract. Minimum inhibitory concentrations were found in the range of 800-1000 μg/mL of leave extracts. The phytochemical analysis showed that the total phenols, flavonoids, and flavonols content were 494.071 mg GAE/g extract, 155.251 mg RE/g extract, and 103.2049 mg RE/g extract). C. aronia extract contains alkaloids, flavonoids, terpenoids, and steroids. Crude extract of C. aronia was more potent in inhibiting the growth of B. subtilis, S. aureus and M. luteus with MIC and MBC values of 800,800 and 1000 μg/mL, respectively. According to GC-MS, 20 compounds were identified: dihydro-3-methylene-5-methyl-2-furanone (14.71%), hexanoic acid (6.57%), ethyl 3,5-ditert-butyl-4-hydroxybenzoate (6.4%), N, N-dimethylheptadecan-1-amine (4.91%), methyl 2-oxobutanoate (4.14%), glyceraldehyde (3.98%), and 2-methoxy-1-(2-nitroethenyl)-3-phenylmethoxybenzene (3.16%), were the major constituents.
CONCLUSION: This study may open a window of hope for children with Glucose-6-phosphate dehydrogenase disorder by possible utilization of the active ingredients of C. aronia to minimize both oxidative stress and infection which negatively impact the disease sequelae.According to these in vitro experiments, this plant extract has a significant amount of natural antioxidants, which may aid in the protection of various oxidative stresses. As a result, employing the active components of C. aronia to minimize oxidative stress and infection, both of which have a detrimental impact on disease sequelae, may bring hope to children with Glucose-6-phosphate dehydrogenase disorder.

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