Advanced implications of nanotechnology in disease control and environmental perspectives

Biswas, Partha; Polash, Shakil Ahmed; Dey, Dipta; Kaium, Md. Abu; Mahmud, Aar Rafi; Yasmin, Farhana; Baral, Sumit; Islam, Md. Aminul; Rahaman, Tanjim Ishraq; Abdullah, Asif; Ema, Tanzila Ismail; Khan, Dhrubo Ahmed; Bibi, Shabana; Chopra, Hitesh; Kamel, Mohamed; Najda, Agnieszka; Fouda, Maged M. A.; Rehan, UmmeSalma M.; Mheidat, Mayyadah; Alsaidalani, Rawidh; Abdel‐Daim, Mohamed M.; Hasan, Md. Nazmul

doi:10.1016/j.biopha.2022.114172

Cited by 37 publications

(20 citation statements)

References 151 publications

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“…One of the most signifcant SASA values is related to the unstable structure, which has hydrophobic amino acid residues close to the water molecule [84,85]. All chosen compounds have conventional SASA values, as shown by the MDS trajectory's SASA result (Figure 5).…”

Section: Discussionmentioning

confidence: 98%

Molecular Dynamics Simulation and Pharmacoinformatic Integrated Analysis of Bioactive Phytochemicals from Azadirachta indica (Neem) to Treat Diabetes Mellitus

Abdullah¹,

Biswas²,

Sahabuddin³

et al. 2023

Journal of Chemistry

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Diabetes mellitus is a chronic hormonal and metabolic disorder in which our body cannot generate necessary insulin or does not act in response to it, accordingly, ensuing in discordantly high blood sugar (glucose) levels. Diabetes mellitus can lead to systemic dysfunction in the multiorgan system, including cardiac dysfunction, severe kidney disease, lowered quality of life, and increased mortality risk from diabetic complications. To uncover possible therapeutic targets to treat diabetes mellitus, the in silico drug design technique is widely used, which connects the ligand molecules with target proteins to construct a protein-ligand network. To identify new therapeutic targets for type 2 diabetes mellitus, Azadirachta indica is subjected to phytochemical screening using in silico molecular docking, pharmacokinetic behavior analysis, and simulation-based molecular dynamic analysis. This study has analyzed around 63 phytochemical compounds, and the initial selection of the compounds was made by analyzing their pharmacokinetic properties by comparing them with Lipinski’s rule of 5. The selected compounds were subjected to molecular docking. The top four ligand compounds were reported along with the control drug nateglinide based on their highest negative molecular binding affinity. The protein-ligand interaction of selected compounds has been analyzed to understand better how compounds interact with the targeted protein structure. The results of the in silico analysis revealed that 7-Deacetyl-7-oxogedunin had the highest negative docking score of −8.9 Kcal/mol and also demonstrated standard stability in a 100 ns molecular dynamic simulation performed with insulin receptor ectodomain. It has been found that these substances may rank among the essential supplementary antidiabetic drugs for treating type 2 diabetes mellitus. It is suggested that more in vivo and in vitro research studies be carried out to support the conclusions drawn from this in silico research strategy.

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Section: Discussionmentioning

confidence: 98%

Molecular Dynamics Simulation and Pharmacoinformatic Integrated Analysis of Bioactive Phytochemicals from Azadirachta indica (Neem) to Treat Diabetes Mellitus

Abdullah¹,

Biswas²,

Sahabuddin³

et al. 2023

Journal of Chemistry

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“…These four phytochemicals’ pharmacokinetic features were determined with the help of online servers from the pkCSM pharmacokinetics and Swiss ADME organizations, as indicated in ( Table 2 ) [ 69 , 70 , 71 ]. As part of the study’s pharmacokinetic components, Lipinski’s five-rule pharmacophore properties (molecular weight, rotational bond count, logP value, hydrogen bond donors and acceptors, and degree of infringement) were evaluated for all selected ligands using Lipinski’s five-rule approach (violation level) [ 72 , 73 , 74 ]. All the selected natural bioactive phytochemicals possessed better human intestinal absorption, better BBB value, AMES toxicity, no carcinogenicity, and no hepatotoxicity for both the human and mice research model, except for the selected control compound for our research study [ 75 , 76 , 77 ].…”

Section: Discussionmentioning

confidence: 99%

Study of MDM2 as Prognostic Biomarker in Brain-LGG Cancer and Bioactive Phytochemicals Inhibit the p53-MDM2 Pathway: A Computational Drug Development Approach

Biswas¹,

Bibi

Yousafi

et al. 2023

Molecules

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An evaluation of the expression and predictive significance of the MDM2 gene in brain lower-grade glioma (LGG) cancer was carried out using onco-informatics pipelines. Several transcriptome servers were used to measure the differential expression of the targeted MDM2 gene and search mutations and copy number variations. GENT2, Gene Expression Profiling Interactive Analysis, Onco-Lnc, and PrognoScan were used to figure out the survival rate of LGG cancer patients. The protein–protein interaction networks between MDM2 gene and its co-expressed genes were constructed by Gene-MANIA tool. Identified bioactive phytochemicals were evaluated through molecular docking using Schrödinger Suite Software, with the MDM2 (PDB ID: 1RV1) target. Protein–ligand interactions were observed with key residues of the macromolecular target. A molecular dynamics simulation of the novel bioactive compounds with the targeted protein was performed. Phytochemicals targeting MDM2 protein, such as Taxifolin and (-)-Epicatechin, have been shown with more highly stable results as compared to the control drug, and hence, concluded that phytochemicals with bioactive potential might be alternative therapeutic options for the management of LGG patients. Our once informatics-based designed pipeline has indicated that the MDM2 gene may have been a predictive biomarker for LGG cancer and selected phytochemicals possessed outstanding interaction results within the macromolecular target’s active site after utilizing in silico approaches. In vitro and in vivo experiments are recommended to confirm these outcomes.

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“…Nanotechnology is a branch of science that finds many applications in many fields of study, such as biomedicine, engineering, chemistry, and physics. For example, nanoparticles can be used as antibacterial agents, biosensors, pollution removals, and immunostimulatoros in vaccines and drug delivery systems [ 1 , 2 ]. Furthermore, modern biomedical nanosystems can deliver drugs by passive or self-delivery.…”

Section: Introductionmentioning

confidence: 99%

Pegylated Gold Nanoparticles Conjugated with siRNA: Complexes Formation and Cytotoxicity

Okła

Białecki

Kędzierska

et al. 2023

IJMS

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Drug delivery systems such as dendrimers, liposomes, polymers or gold/silver nanoparticles could be used to advance modern medicine. One significant pharmacological problem is crossing biological barriers by commonly used drugs, e.g., in the treatment of neurodegenerative diseases, which have a problem of the blood-brain barrier (BBB) restricting drug delivery. Numerous studies have been conducted to find appropriate drug carriers that are safe, biocompatible and efficient. In this work, we evaluate pegylated gold nanoparticles AuNP14a and AuNP14b after their conjugation with therapeutic siRNA directed against APOE4. This genetic risk factor remains the strongest predictor for late-onset Alzheimer’s disease. The study aimed to assess the biophysical properties of AuNPs/siAPOE complexes and to check their biological safety on healthy cells using human brain endothelial cells (HBEC-5i). Techniques such as fluorescence polarization, circular dichroism, dynamic light scattering, ζ-potential measurements and gel retardation assay showed that AuNPs form stable complexes with siRNA. Subsequently, cytotoxicity assays proved the biological safety of formed conjugates. Obtained results enabled us to find effective concentrations of AuNPs when complexes are formed and non-toxic for healthy cells. One of the studied nanoparticles, AuNP14b complexed with siRNA, displayed lower cytotoxicity (MTT assay, cells viability −74.8 ± 3.1%) than free nanoparticles (44.7 ± 3.6%). This may be promising for further investigations in nucleic acid delivery and could have practical use in treating neurodegenerative diseases.

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Advanced implications of nanotechnology in disease control and environmental perspectives

Cited by 37 publications

References 151 publications

Molecular Dynamics Simulation and Pharmacoinformatic Integrated Analysis of Bioactive Phytochemicals from Azadirachta indica (Neem) to Treat Diabetes Mellitus

Molecular Dynamics Simulation and Pharmacoinformatic Integrated Analysis of Bioactive Phytochemicals from Azadirachta indica (Neem) to Treat Diabetes Mellitus

Study of MDM2 as Prognostic Biomarker in Brain-LGG Cancer and Bioactive Phytochemicals Inhibit the p53-MDM2 Pathway: A Computational Drug Development Approach

Pegylated Gold Nanoparticles Conjugated with siRNA: Complexes Formation and Cytotoxicity

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