Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesterase

Rants’o, Thankhoe A.; Westhuizen, C. Johan van der; Zyl, Robyn L. van

doi:10.1016/j.jmgm.2021.108054

Cited by 12 publications

(11 citation statements)

References 64 publications

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“…The preparation included removing water molecules beyond 5 Å from the binding site, while leaving those water molecules with possibility to influence ligand binding. Non-hetero groups were also removed, and eventually the protein was optimized at pH 7.0 using PROPKA and minimized by OPLS3e force field to fix all molecular overlaps and strains [52]. The receptor grids were generated based on the previously reported binding sites [53].…”

Section: In Silico Analysis Of the Hct Interaction With Glucocorticoi...mentioning

confidence: 99%

“…The ligand, HCT, was retrieved from PubChem and prepared using the LigPrep (ligand preparation) function. The ligand was subjected to a vigorous pKa-prediction tool, Epik, to generate possible tautomeric and ionization states at pH 7.0 (±2.0) before minimization with OPLS3e force field [52,54].…”

Section: In Silico Analysis Of the Hct Interaction With Glucocorticoi...mentioning

confidence: 99%

“…The initial docking of HCT to the receptors was conducted with Glide's robust extra precision docking mode to assess the binding interactions and favorable ligand conformations [52]. Following this, the rigorous MM-GBSA re-docking simulation was used to assess and rank the binding affinity of HCT at glucocorticoid and mineralocorticoid receptors.…”

Section: In Silico Analysis Of the Hct Interaction With Glucocorticoi...mentioning

confidence: 99%

“…The previously generated extra precision complexes were retrieved and subjected to MM-GBSA under the solvation model VSGB 2.0 together with OPLS3e force field. Finally, the protein distance from ligand was changed from 0 Å to 5 Å to ensure sufficient receptor flexibility during the simulation [52,55].…”

Section: In Silico Analysis Of the Hct Interaction With Glucocorticoi...mentioning

confidence: 99%

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A Poly (Caprolactone)-Cellulose Nanocomposite Hydrogel for Transdermal Delivery of Hydrocortisone in Treating Psoriasis Vulgaris

et al. 2022

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Psoriasis vulgaris (PV) is a common chronic disease, affecting much of the population. Hydrocortisone (HCT) is currently utilized as a PV treatment; however, it is associated with undesirable side effects. The aim of this research was to create a thermo-responsive nano-hydrogel delivery system. HCT-loaded sorbitan monostearate (SMS)-polycaprolactone (PCL) nanoparticles, encapsulated with thermo-responsive hydrogel carboxymethyl cellulose (CMC), were synthesized by applying the interfacial polymer-deposition method following solvent displacement. The nanoparticles’ properties were evaluated employing Differential Scanning Colorimetry, Thermogravimetric Analysis, Fourier Transform Infrared Spectroscopy, Scanning Electron Microscopy, Zeta sizer, Ultraviolet/Visual spectroscopy, and cytotoxicity testing. The nanoparticle sizes were 110.5 nm, with polydispersity index of 0.15 and zeta potential of −58.7 mV. A drug-entrapment efficacy of 76% was attained by the HCT-loaded SMS-PCL nanoparticles and in vitro drug-release profiles showed continuous drug release over a period of 24 hrs. Keratinocyte skin cells were treated with HCT-loaded SMS-PCL nanoparticles encapsulated with CMC; the results indicated that the synthesized drug-delivery system was less toxic to the keratinocyte cells compared to HCT. The combined trials and results from the formulation of HCT-loaded SMS-PCL nanoparticles encapsulated with CMC showed evidence that this hydrogel can be utilized as a potentially invaluable formulation for transdermal drug delivery of HCT, with improved efficacy and patient conformity.

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Section: In Silico Analysis Of the Hct Interaction With Glucocorticoi...mentioning

confidence: 99%

Section: In Silico Analysis Of the Hct Interaction With Glucocorticoi...mentioning

confidence: 99%

Section: In Silico Analysis Of the Hct Interaction With Glucocorticoi...mentioning

confidence: 99%

Section: In Silico Analysis Of the Hct Interaction With Glucocorticoi...mentioning

confidence: 99%

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A Poly (Caprolactone)-Cellulose Nanocomposite Hydrogel for Transdermal Delivery of Hydrocortisone in Treating Psoriasis Vulgaris

et al. 2022

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“…The receptor and ligands were separately prepared using Glide's protein preparation wizard and ligand preparation function, respectively, before the docking process. The Glide extra precision (XP) scoring mode, previously proven to effectively discriminate between P-gp substrates and inhibitors [61,62], was used for ligand-receptor docking in accordance with our previous study [63]. Several factors are important in producing the optimal printed tablet.…”

Section: In Silico Analysis Of P-gp Inhibition By Tpgsmentioning

confidence: 99%

An Oral 3D Printed PLGA-Tocopherol PEG Succinate Nanocomposite Hydrogel for High-Dose Methotrexate Delivery in Maintenance Chemotherapy

et al. 2022

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High-dose methotrexate (HDMTX) is one of the chemotherapeutic agents used to treat a variety of cancers in both adults and children. However, the toxicity associated with HDMTX has resulted in the spread of infections and treatment interruption. Further, poor bioavailability due to efflux pump activities mediated by P-glycoprotein has also been linked to poor therapeutic effects of methotrexate following oral administrations. D-α-Tocopheryl poly-ethylene glycol 1000 succinate (TPGS) is known to improve the bioavailability of poorly soluble drugs by inhibiting P-gp efflux activities, thus enhancing cellular uptake. Therefore, to achieve improved bioavailability for MTX, this study aimed to design and develop a novel drug delivery system employing TPGS and a biodegradable polymer, i.e., PLGA, to construct methotrexate-loaded nanoparticles fixated in alginate-gelatine 3D printable hydrogel ink to form a solid 3D printed tablet for oral delivery. The results indicated that high accuracy (>95%) of the 3D printed tablets was achieved using a 25 G needle. In vitro, drug release profiles were investigated at pH 1.2 and pH 7.4 to simulate the gastrointestinal environment. The in vitro release profile displayed a controlled and prolonged release of methotrexate over 24 h. The in silico modeling study displayed P-gp ATPase inhibition, suggesting enhanced MTX absorption from the gastrointestinal site. The 3D-printed hydrogel-based tablet has the potential to overcome the chemotherapeutic challenges that are experienced with conventional therapies.

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Bisbenzylisoquinolines from Cissampelos pareira L. as antimalarial agents: Molecular docking, pharmacokinetics analysis, and molecular dynamic simulation studies

Suresh

Kesarwani

Kumari

et al. 2023

Computational Biology and Chemistry

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Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesterase

Cited by 12 publications

References 64 publications

A Poly (Caprolactone)-Cellulose Nanocomposite Hydrogel for Transdermal Delivery of Hydrocortisone in Treating Psoriasis Vulgaris

A Poly (Caprolactone)-Cellulose Nanocomposite Hydrogel for Transdermal Delivery of Hydrocortisone in Treating Psoriasis Vulgaris

An Oral 3D Printed PLGA-Tocopherol PEG Succinate Nanocomposite Hydrogel for High-Dose Methotrexate Delivery in Maintenance Chemotherapy

Bisbenzylisoquinolines from Cissampelos pareira L. as antimalarial agents: Molecular docking, pharmacokinetics analysis, and molecular dynamic simulation studies

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