Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation

Mary, Y. Sheena; Mary, Y. Shyma; Rad, Ali Shokuhi; Yadav, Rohitash; Çeli̇k, İsmail; Sarala, S.

doi:10.1016/j.molliq.2021.115652

Cited by 39 publications

(9 citation statements)

References 62 publications

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“…Since, all four bonds are weakly coupled hydrogen bond interaction types in this instance, and the maximum interaction energy (

∆ E_{HB} = - 6.2498 kcal / mol

) of hydrogen bond was calculated (

∆ E_{HB} = V ((), r) / 2

) for O3‐H41. Additionally, the ratio between G ( r ) and V ( r ) reveals that the BCPs are covalent or non‐covalent, if – ( G/V ) is greater than one, [ 28 ] the bonds are non‐covalent otherwise they are covalent. The bond ellipticity Ɛ , describes anisotropy of ED curvature and greatest ellipticity was found at BCP C15‐H32.…”

Section: Resultsmentioning

confidence: 99%

Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations

Al‐Otaibi,

Mary,

Mary

et al. 2022

Vietnam Journal of Chemistry

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Lung cancer is a kind of cancer with high morbidity and mortality rate, making it one of the most dangerous tumors to humanity's health and existence. Wavefunction dependent reactivity analysis, atom in molecule (AIM) and molecular dynamics (MD) simulations of lorlatinib (LTB) are reported in the present work. Electrophilicity index predicts the biological activity. The bond ellipticity describes the anisotropy of the curvature of electron density and its maximum value is at C15‐H32. Chemical environments, N8 = C26‐N7, C18 = C30 ≡ N9, and C15 = C14‐C13 are found to be highest delocalization regions. The complexes were stable throughout the simulation and amino acids involved in bringing the overall structural deviation are explored.

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“…Since, all four bonds are weakly coupled hydrogen bond interaction types in this instance, and the maximum interaction energy (

∆ E_{HB} = - 6.2498 kcal / mol

) of hydrogen bond was calculated (

∆ E_{HB} = V ((), r) / 2

Section: Resultsmentioning

confidence: 99%

Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations

Al‐Otaibi,

Mary,

Mary

et al. 2022

Vietnam Journal of Chemistry

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“…AIM analysis, which is based on structural features of electron density, describes bonding interactions in many chemical processes. [ 46 ] Every atom pair in a molecular system linked has its own critical point, known as the bond critical point (BCP), which was used to elucidate chemical interactions in molecular composition. [ 47 ] The electron density (ED) ρ(r), the second derivative of ED of Laplacian ED ∇ 2 ρ(r), kinetic energy density G(r), local energy density H(r), potential ED V(r), hydrogen bond interaction energy (∆E HB ), ellipticity (ε), and the ratio of –(G/V) are obtained for selected BCPs and are shown in table 4.…”

Section: Resultsmentioning

confidence: 99%

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

Al‐Otaibi,

Ullah,

Mary

et al. 2022

Vietnam Journal of Chemistry

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Two anticancer drugs, lenvatinib (LNTB) and regorafenib (RGFB) are evaluated for their solvent effects, wavefunction reactivity properties and different chemical descriptors by means of theoretical methods. Potential energy surface scan studies about all possible rotable bonds are performed and lowest energy conformations of LNTB and RGFB are for the torsion angles C25‐C24‐C29‐N9 and C25‐N10‐C15‐C21. Reactive sites are O and N, H atoms, giving nucleophilic and electrophilic attacks for both the molecules. Solvation free energies are calculated in different solvents and all solvents are suitble except heptane. Electron densities of LNTB and RGFB show that closed‐shell interactions are in different regions. The intramolecular hydrogen bonds of the compounds LNTB and RGFB are found at O2‐H38, Cl1‐H37 & O5‐H47 and F2‐H38, N11‐H45, O7‐H35 & O7‐H37, respectively. Due to anticancer activities, LNTB and RGFB are docked with different proteins which give binding affinities from ‐8.4 to ‐10.5 for RGFB and ‐7.9 to ‐10.1 kcal/mol for LNTB.

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“…This observation approves that these intramolecular hydrogen bonds are associated with electronic delocalization. We expect that the obtained results of the encapsulation of DES over BNNT (8,8-12) could be applied for the propagation of The electron localization could be measured by considering the Pauli repulsion that is also related to the kinetic energy of electrons [72,73]. Large and small quantities of ELF demonstrate that electrons are localized and delocalized, respectively [74].…”

Section: Atom In Molecule Methodsmentioning

confidence: 97%

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

Hosseinzadeh

Masoudi

Masnabadi

et al. 2022

Mater. Res. Express

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In this research, the encapsulation and intermolecular non-bonded interactions of an anticancer drug, Diethylstilbestrol (DES), into the inner surfaces of BNNT (8,8-12) were investigated. All Density Functional Theory (DFT) calculations were performed in a gas phase. So, this research focuses on intermolecular hydrogen bonding, van der Waals and steric interactions between active sites of the BNNT and DES by quantum theory of atom in molecule (QTAIM) theory. QTAIM and non-covalent interaction index (NCI) analyses showed the interactions between the DES drug and the BNNT nanotube. The HOMO-LUMO orbitals, Density of States (DOS) plots, and reduced density gradient (RDG) analyses were carried out to determine the effect of DES adsorption into the nanotube. Furthermore, the effect of the abovementioned interactions between the DES and BNNT (8,8-12) on the electronic characteristics, and natural charges have also been estimated. Based on the results, the thermodynamic parameters of BNNT (8,8-12)/DES are in very close agreement with the NCI analysis and showed that the BNNT (8,8-12) adsorb DES via a physisorption process rather than chemical one and the sorption procedure was exothermic in benign and thermodynamically favorable. Therefore, the use of BNNT (8,8-12) as a carrier for DES drug has been confirmed theoretically.

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Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation

Cited by 39 publications

References 62 publications

Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations

Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

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