Preparation of nano‐micelles of meloxicam for transdermal drug delivery and simulation of drug release: A computational supported experimental study

Poustforoosh, Alireza; Hashemipour, Hassan; Pardakhty, Abbas; Kalantari, Maryam

doi:10.1002/cjce.24339

Cited by 18 publications

(10 citation statements)

References 32 publications

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“…Computational methods are versatile strategies that can provide valuable data about biological systems at various stages 15 – 17 . These methods can be used for vaccine design 18 and predict the immunogenicity of biomolecules 19 .…”

Section: Introductionmentioning

confidence: 99%

Modeling and affinity maturation of an anti-CD20 nanobody: a comprehensive in-silico investigation

Poustforoosh

Faramarz

Negahdaripour

et al. 2023

Sci Rep

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B-cell Non-Hodgkin lymphomas are the malignancies of lymphocytes. CD20 is a membrane protein, which is highly expressed on the cell surface of the B-cells in NHL. Treatments using monoclonal antibodies (mAbs) have resulted in failure in some cases. Nanobodies (NBs), single-domain antibodies with low molecular weights and a high specificity in antigen recognition, could be practical alternatives for traditional mAbs with superior characteristics. To design an optimized NB as a candidate CD20 inhibitor with raised binding affinity to CD20, the structure of anti-CD20 NB was optimized to selectively target CD20. The 3D structure of the NB was constructed based on the optimal templates (6C5W and 5JQH), and the key residues were determined by applying a molecular docking study. After identifying the key residues, some mutations were introduced using a rational protocol to improve the binding affinity of the NB to CD20. The rational mutations were conducted using the experimental design (Taguchi method). Six residues (Ser27, Thr28, Phe29, Ile31, Asp99, and Asn100) were selected as the key residues, and five residues were targeted for rational mutation (Trp, Phe, His, Asp, and Tyr). Based on the mutations suggested by the experimental design, two optimized NB structures were constructed. NB2 showed a remarkable binding affinity to CD20 in docking studies with a binding energy of − 853 kcal/mol. The optimized NB was further evaluated using molecular dynamics simulation. The results revealed that CDR1 (complementarity determining regions1) and CDR3 are essential loops for recognizing the antigen. NB2 could be considered as a potential inhibitor of CD20, though experimental evaluations are needed to confirm it.

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Section: Introductionmentioning

confidence: 99%

Modeling and affinity maturation of an anti-CD20 nanobody: a comprehensive in-silico investigation

Poustforoosh

Faramarz

Negahdaripour

et al. 2023

Sci Rep

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“…By using this strategy, the potential interactions between the ligands and enzymes or proteins could be examined at an atomic level [ 9 ]. The computational approaches can easily reduce the time-consuming for pharma products [ 10 ] and the price that has to be paid for that [ 11 ]. The molecular docking method has gained substantial consideration as a drug design tool.…”

Section: Introductionmentioning

confidence: 99%

Anticancer and Biological Effects of Some Natural Compounds and Theoretical Investigation of them Against RdRP of SARS-COV-2: In Silico and In Vitro Studies

Zhang

Feng²,

Li³

et al. 2023

Mol Biotechnol

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In this study, Skullcapflavone I and Skullcapflavone II molecules showed good inhibitory activities against α-glucosidase and sorbitol dehydrogenase enzymes with IC50 values of 102.66 ± 8.43 and 95.04 ± 11.52 nM for α-glucosidase and 38.42 ± 3.82 and 28.81 ± 3.26 µM for sorbitol dehydrogenase. The chemical activities of Skullcapflavone I and Skullcapflavone II against α-glucosidase and sorbitol dehydrogenase were assessed by conducting the molecular docking study. The anticancer activities of the compounds were examined against SW-626, SK-OV-3, OVCAR3, and Caov-3 cell lines. The chemical activities of Skullcapflavone I and Skullcapflavone II against some of the expressed surface receptor proteins (estrogen receptor, EGFR, androgen receptor, and GnRH receptor) in the mentioned cell lines were investigated using in silico calculations. Moreover, the activity of the compounds against RNA polymerase of SARS-COVE-2 was also assessed using the molecular modeling study. These compounds created strong contacts with the enzymes and receptors. The considerable binding affinity of the compounds to the enzymes and proteins showed their ability as inhibitors. Furthermore, even at modest dosages, these substances markedly reduced the viability of ovarian cancer cells. Additionally, the viability of ovarian cancer cells was significantly decreased by a 300 μM dosage of all compounds. Antiovarian cancer results of Skullcapflavone I on SK-OV-3, SW-626, OVCAR3, and Caov-3 were 63.14, 1.55, 19.42, and 52.04 µM, respectively. Also, cytotoxicity results of Skullcapflavone II on SK-OV-3, SW-626, OVCAR3, and Caov-3 were 5.18, 21.44, 33.87, and 72.66 µM, respectively.

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“…The quickest technique to obtain curative agents versus coronaviruses is to identify the possible therapeutics between established or emerging drugs. For this goal, various computational methods can be applied as profitable approaches [ 29 , 30 ].…”

Section: Introductionmentioning

confidence: 99%

The Impact of D614G Mutation of SARS-COV-2 on the Efficacy of Anti-viral Drugs: A Comparative Molecular Docking and Molecular Dynamics Study

et al. 2022

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D614G is one of the most reported mutations in the spike protein of SARS-COV-2 that has altered some crucial characteristics of coronaviruses, such as rate of infection and binding affinities. The binding affinity of different antiviral drugs was evaluated using rigid molecular docking. The reliability of the docking results was evaluated with the induced-fit docking method, and a better understanding of the drug-protein interactions was performed using molecular dynamics simulation. The results show that the D614G variant could change the binding affinity of antiviral drugs and spike protein remarkably. Although Cytarabine showed an appropriate interaction with the wild spike protein, Ribavirin and PMEG diphosphate exhibited a significant binding affinity to the mutated spike protein. The parameters of the ADME/T analysis showed that these drugs are suitable for further in-vitro and in-vivo investigation. D614G alteration affected the binding affinity of the RBD and its receptor on the cell surface. Supplementary Information The online version contains supplementary material available at 10.1007/s00284-022-02921-6.

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Preparation of nano‐micelles of meloxicam for transdermal drug delivery and simulation of drug release: A computational supported experimental study

Cited by 18 publications

References 32 publications

Modeling and affinity maturation of an anti-CD20 nanobody: a comprehensive in-silico investigation

Modeling and affinity maturation of an anti-CD20 nanobody: a comprehensive in-silico investigation

Anticancer and Biological Effects of Some Natural Compounds and Theoretical Investigation of them Against RdRP of SARS-COV-2: In Silico and In Vitro Studies

The Impact of D614G Mutation of SARS-COV-2 on the Efficacy of Anti-viral Drugs: A Comparative Molecular Docking and Molecular Dynamics Study

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