Insight of the various<i>in silico</i>screening techniques developed for assortment of cocrystal formers and their thermodynamic characterization

Sarathi, Parth; Padhi, Swarupanjali

doi:10.1080/03639045.2022.2042554

Cited by 5 publications

(3 citation statements)

References 77 publications

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“…The parameter observed at this stage was the RMSD value resulting from the redocking of native ligand with its protein (Yanagisawa et al 2022). RMSD is the process of measuring two poses by comparing the atomic positions between the experimental structure and the docked protein structure (Sarathi & Padhi, 2021). The method is said to be valid and good if the resulting RMSD value is < 2 (Yanagisawa et al 2022).…”

Section: Discussionmentioning

confidence: 99%

Potential of Bioactive Compounds from Jamblang (Syzygium Cumini) And Hanjeli (Coix Lacryma-JobiL.) Essential Oils As SARS-COV-2 Antivirus Targeting NSP5 And ACE2 Receptors

2023

JJBS

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This study uses bioactive compounds from jamblang (Syzygium cumini) and hanjeli (Coix lacryma-jobi L.) essential oils, namely Aziridine-2-carbothioamide and 4-Dibenzofuranamine which are thought to have antiviral activity on MERS-CoV and H3N2 HA. The specific target receptors for current anti-SARS-CoV-2 drugs are NSP5 (nonstructural protein) and ACE2 (angiotensin-converting enzyme 2). The purpose of this study was to determine the antiviral activity of SARS-CoV-2 from compounds of Aziridine-2-carbothioamide and 4-Dibenzofuranamine in silico. The compound was prepared in advance by downloading the PDB ID code, preparing 2D and 3D structures, determining the minimum energy, generating SMILES codes, and predicting physicochemical properties and toxicity. After preparation, the process continued with molecular binding using the PyRx-Vina® application. Docking results were analyzed using PyMOL® software and Discovery Studio Visualizer®. The results of the physicochemical profile showed that the compounds of 4-Dibenzofuranamine and Aziridine-2-carbothioamide had complied with Lipinski's five rules, and each compound had LD50 values of 1350 mg/kg and 340 mg/kg. The docking resulted in interactions of Aziridine-2-carbothioamide at the 2GZ7 receptor and 4-Dibenzofuranamine at the 3D0G, and 1R4L receptors showed significant differences, respectively, to lopinavir and chloroquine with p-value < 0.05 so that these compounds were predicted to have better antiviral potential. This research shows that bioactive compounds from the essential oils of S. cumini and C. lacryma-jobi can act as SARS-COV-2 antivirals, which have been compared with antivirals used medically in silico. In vivo and in vitro testing needs to be done so that it can be applied medically.

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Section: Discussionmentioning

confidence: 99%

Potential of Bioactive Compounds from Jamblang (Syzygium Cumini) And Hanjeli (Coix Lacryma-JobiL.) Essential Oils As SARS-COV-2 Antivirus Targeting NSP5 And ACE2 Receptors

2023

JJBS

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“…Carbamazepine–saccharin cocrystal and glutaric acid and 2-[4-(4-chloro-2-fluorphenoxy)-phenyl] pyrimidine-4-carboxamide reported in the literature are some examples of improved chemical stability of drugs. , In addition, the physical stability of a drug, i.e., stability in high humidity, is considerably improved in cocrystal form. − Another challenging stability form, especially in crystal engineering of pharmaceuticals, i.e., cocrystal forms, is solution stability. Supersaturation of the drug and the spring and parachute concept is one of the solubilization mechanisms by cocrystals. − Therefore, it indicates the importance of the solution stability of the cocrystal in the solution.…”

Section: Solution Stability Importancementioning

confidence: 99%

Solution Stability of Pharmaceutical Cocrystals

Alvani

Shayanfar

2022

Crystal Growth & Design

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In recent years, pharmaceutical cocrystals as a new solid form have received considerable attention among the applied novel methods for modifying drug substance characteristics. Crystal engineering offers an excellent opportunity to improve physicochemical and pharmacokinetic properties such as solubility, dissolution rate, permeability, bioavailability, biochemical/physical stability, etc. Application of the cocrystal form in the pharmaceutical industry and in academia is becoming a popular method to overcome solubility disadvantages of the active pharmaceutical ingredient (API). Due to manipulation of the API crystalline structure by cocrystal formation, solubility is not the only affected property; some other properties of the newly produced solid form must be considered to fulfill the desired therapeutic efficacy. The stability of the cocrystal in solution is one of these influential features. Regarding the aqueous nature of the gastrointestinal tract, unwanted solution-mediated phase transformation of a cocrystal to a more stable form causes inefficient drug delivery. It may potentially reduce the drug concentration in the circulation. Cocrystal transformation products could be a different polymorph, hydrated form, or mixture of the API and coformer. This review focuses on the solution stability of cocrystals and the effects of various factors such as polymers, surfactants, biorelevant media, organic solvents, and pH.

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“…Over the last decades, several delivery technologies have been developed to address the pharmacokinetic concerns arising from the low water solubility, poor permeability, and unfavourable distribution/metabolism/excretion pathways of most active pharmaceutical ingredients [1,2]. Polymeric materials are widely recognised to possess suitable physico-chemical and biological features for facilitating the administration of biologically active molecules [3], allowing the attainment of an effective concentration at the proper site for a sufficient period of time to elicit the desired response [4,5].…”

Section: Introductionmentioning

confidence: 99%

Curcumin–Sodium Alginate and Curcumin–Chitosan Conjugates as Drug Delivery Systems: An Interesting Rheological Behaviour

Cirillo,

Curcio,

Oliviero Rossi

et al. 2023

Molecules

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The conjugation of polyphenols is a valuable strategy with which to confer tailored properties to polymeric materials of biomedical interest. Within this investigation, we aim to explore the possibility to use this synthetic approach to increase the viscosity of conjugates, thus allowing the release of a loaded therapeutic to be better controlled over time than in neat polyphenols. Curcumin (CUR) was conjugated to sodium alginate (CA) and chitosan (CS) with functionalisation degrees of 9.2 (SA-CUR) and 15.4 (CS-CUR) mg g−1. Calorimetric analyses showed higher degrees of chain rigidity upon conjugation, with a shift of the degradation peaks to higher temperatures (from 239 to 245 °C and from 296 to 303 °C for SA-CUR and CS-CUR, respectively). Rheological analyses were used to prove the enhanced interconnection between the polymer chains in the conjugates, confirmed by the weak gel parameters, A and z. Moreover, the typical non-Newtonian behaviour of the high-molecular-weight polysaccharides was recorded, together with an enhancement of the activation energy, Ea, in CS-CUR vs. CS (opposite behaviour recorded for SA-CUR vs. SA). The evaluation of the delivery performance (of Doxorubicin as a model drug) showed sustained release profiles, opening opportunities for the development of controlled delivery systems.

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Insight of the variousin silicoscreening techniques developed for assortment of cocrystal formers and their thermodynamic characterization

Cited by 5 publications

References 77 publications

Potential of Bioactive Compounds from Jamblang (Syzygium Cumini) And Hanjeli (Coix Lacryma-JobiL.) Essential Oils As SARS-COV-2 Antivirus Targeting NSP5 And ACE2 Receptors

Potential of Bioactive Compounds from Jamblang (Syzygium Cumini) And Hanjeli (Coix Lacryma-JobiL.) Essential Oils As SARS-COV-2 Antivirus Targeting NSP5 And ACE2 Receptors

Solution Stability of Pharmaceutical Cocrystals

Curcumin–Sodium Alginate and Curcumin–Chitosan Conjugates as Drug Delivery Systems: An Interesting Rheological Behaviour

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