Theoretical study of chlordecone and surface groups interaction in an activated carbon model under acidic and neutral conditions

Gamboa‐Carballo, Juan José; Melchor-Rodríguez, Kenia; Hernández-Valdés, Daniel; Enríquez-Victorero, Carlos; Montero-Alejo, Ana L.; Gaspard, Sarra; Jäuregui‐Haza, Ulises

doi:10.1016/j.jmgm.2016.02.008

Cited by 24 publications

(41 citation statements)

References 58 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…38 Although the Gibbs free energy of association (DG assoc ) is the thermodynamic criterion used to dene the spontaneity of a process, here, the association energy (DE assoc ) was preferred. This criterion has been widely used in the past [39][40][41][42] because it is simpler from a computational point of view; also, it avoids the necessity of calculating the association entropies. DE assoc is dened as:…”

Section: Multiple Minima Hypersurface Calculationsmentioning

confidence: 99%

“…A favorable thermodynamic association implies that the supermolecule will be more stable than the isolated molecules; namely, a greater absolute value of DE assoc corresponds to more energetically favorable associations. The MMH methodology usually works with semiempirical methods [39][40][41][42][43][44] for the evaluation of the energies while using statistical mechanics to obtain thermodynamic properties related to the molecular association. 38 The main procedure of this approach constructs several random non-redundant molecular geometries, starting from the independently optimized structures of the interacting molecules, in order to explore the conguration space of the formed complexes.…”

Section: Multiple Minima Hypersurface Calculationsmentioning

confidence: 99%

See 1 more Smart Citation

Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins

et al. 2019

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Multiple Minima Hypersurface Calculationsmentioning

confidence: 99%

Section: Multiple Minima Hypersurface Calculationsmentioning

confidence: 99%

Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins

et al. 2019

Self Cite

View full text Add to dashboard Cite

show abstract

“…Also, the in°uence of surface functional groups in Chlordecone adsorption was studied in a theoretical study by Gamboa-Carballo et al 29 According to the authors, carboxyl and hydroxyl groups showed the strongest interaction, suggesting chemical adsorption of this substance. The increase of carboxyl groups is related to the enhancement of the adsorption capacity mainly under neutral conditions, suggesting that acidity was increased by carboxyl acid and is related to adsorption capacity.…”

Section: Surface Chemistrymentioning

confidence: 99%

“…31 Generally, an acidic surface is determined by the presence of carboxyl acid in the structure, since these functional groups are strongly acid and have a high in°uence on acidity. 29 Surface modi¯cation methods which aim to increase surface acidity have to be conducted mainly in increasing carboxyl acid content. 30 Oxygen content is also an important aspect in the determination of acidity and can be used to increase adsorption capacity of some substances.…”

Section: Acidic Surfacementioning

confidence: 99%

Surface Modifications of Activated Carbon and Its Impact on Application

2019

View full text Add to dashboard Cite

The main and new surface modification methods of activated carbon (AC) and their influence on application (adsorption capacity) were reviewed. Adsorption capacity is an important issue, contributing to hazardous substances environment management. According to literature, it is true that surface chemistry strongly affects adsorption capacity. Surface chemistry can be modified by several methods that lead to different activated carbon properties. Furthermore, adsorbate properties, and their relationships with surface structure, can impact adsorption properties. Surface modifications can be conducted by adding some atoms to the surface structure, making the surface more acidic or basic. Introduction of oxygen and ammonia atoms (chemical modification) are the main processes to make the surface more acidic and basic, respectively, although may bring chemical wastes to environment. Surface modification is done by chemical and physical modifications that lead activated carbons to present different properties. The main and new methods of chemical and physical modifications are compared and presented in this paper. Some new physical methods, like corona treatment, plasma discharge and microwave radiation, can be applied to cause surface modifications. Corona treatment can be a practical and new way to cause surface modification on an activated carbon surface.

show abstract

“…Turner ve arkadaşları, amiloid-β peptidi ile platin-aril etkileşiminin modellemelerini DFT (density functional theory) ve PM7 (semiempirical) metotlarını kullanarak çalışmıştır [9]. Semi ampirik yöntemler kullanılarak PM6 metodu ile [10] MNDO metodu ile [11] PM7 ve AM1 metotları ile [12] PM7 metodu ile [13] ve benzeri bir çok çalışma yapılmaktadır.…”

Section: Introductionunclassified

Di̇yabet, Kolesterol Ve Tansi̇yon Sinifina Ai̇t Bazi İlaçlarin Üçlü İlaç Etki̇leşi̇mleri̇ni̇n Semi̇-Empi̇ri̇k Yöntemler İle Teori̇k Olarak İncelenmesi̇

Harzadın

2016

BTDB

View full text Add to dashboard Cite

ÖZETDiyabet (D), kolesterol (K) ve tansiyon (T) sınıfına ait seçilmiş ilaçların üçlü etkileşimleri semi-empirik yöntemler ile teorik olarak incelendi. İlaç moleküllerinin en kararlı geometrileri CS Chem3D programı ile MM2 yönteminde belirlendi. Kararlı geometrilerden input dosyaları elde edildi. PM7 hesaplama yöntemi kullanılarak MOPAC2012 paket programında termodinamik hesaplamaları su (ɛ=78) ve kan (ɛ=58) fazında iki farklı sıcaklıkta (T=298K ve T=310K) yapıldı. Hesaplama sonuçlarından üçlü ilaç moleküllerinin entalpi (H), oluşum ısıları (Hf) ve entropi (S) değerleri okundu. Bu değerlerden yararlanılarak tekli ve üçlü moleküllerin Gibss Serbert Enerjisi (ΔG ve ΔGf) değerleri hesaplandı.MOPAC2012 programına göre vücut sıcaklığında (T=310K) kan fazında belirlenen K3-D3-T2 ve K1-D2-T3 üçlü etkileşim yapan moleküller kullanıldığında birbirlerinin etkisini azaltacağı ya da artıracağı için mutlaka hekim tarafından doz ayarlaması yapılarak kullanılması gerektiği bulunmuştur.Anahtar Kelimeler: Diyabet, İlaç etkileşimi, Kontrollü ilaç salımı, Kolesterol, Mopac2012, Tansiyon SEMI-EMPIRICAL DETERMINATION OF DIABETES, CHOLESTEROL AND BLOOD PRESSURE DRUG ACTIVE COMPOUNDS AND THEIR TERNARY INTERACTIONS ABSTRACTThe ternary interactions of the selected medications belonging to diabetes, cholesterol and blood pressure class have been studied theoretically by semi-empirical methods. The most stable geometries of drug molecules have been determined in MM2 method with CS Chem 3D program. The input files have been obtained from stable geometries. In the MOPAC2012 package program, thermodynamic calculations have been held at aqueous (ɛ=78) and blood (ɛ=58) phase in T=298K and T=310K by using the calculation method. The enthalpy (H), formation heats (Hf) and entropy values (S) of ternary drug molecules have been read from the calculation results. By benefiting from these values, the values of Gibbs Free Energy (ΔG and ΔGf ) product and interaction stabilities have been determined.According to the MOPAC2012 program, when K3-D3-T2 and K1-D2-T3 molecules that result in triple interference are determined in body heat (T=310K) blood phase they will increase or decrease effects of each other's when they are used together and should definitely be used by a doctor's dose adjustment.

show abstract

Theoretical study of chlordecone and surface groups interaction in an activated carbon model under acidic and neutral conditions

Cited by 24 publications

References 58 publications

Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins

Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins

Surface Modifications of Activated Carbon and Its Impact on Application

Di̇yabet, Kolesterol Ve Tansi̇yon Sinifina Ai̇t Bazi İlaçlarin Üçlü İlaç Etki̇leşi̇mleri̇ni̇n Semi̇-Empi̇ri̇k Yöntemler İle Teori̇k Olarak İncelenmesi̇

Contact Info

Product

Resources

About