Atomic and molecular energies in terms of electrostatic potentials at nuclei

Politzer, Peter; Lane, Pat; Concha, Monica C.

doi:10.1002/qua.10105

Cited by 23 publications

(21 citation statements)

References 37 publications

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“…As we can see the energies for C 2 , N 2 , O 2 , and S 2 are all lower with our new equations at the HF and DFT levels of theory than with previous approximations to the molecular energies 21, 23. In our previous work, we have attempted to identify accurate electrostatic potential– Z relationships, and have been successful to some degree.…”

Section: Resultsmentioning

confidence: 72%

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Electrostatic potential–density relationships in molecules

Jalbout

2007

Int J of Quantum Chemistry

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ABSTRACT:In this work, we present Hartree-Fock and density functional theory nuclear electrostatic potential-density relationships for several homonuclear diatomic molecules. The results of our calculations are encouraging with relatively low errors in the energies. Implications for the application of this work to novel molecular energy equations as well as the need for further improvement of these newly proposed relationships in molecules have been addressed.

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Section: Resultsmentioning

confidence: 72%

“…Table IV presents the results of the energies obtained from Eq. (25) as well as the comparison to the exact energy values available 21, 23. In the table the percent errors shown in parentheses and square brackets are in comparison to our previous approximations to the exact energies 20.…”

Section: Resultsmentioning

confidence: 93%

Electrostatic potential–density relationships in molecules

Jalbout

2007

Int J of Quantum Chemistry

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“…The electrostatic potentials determined based on nuclear charges of selpercatinib are shown in Fig. 5 [ [63] , [64] , [65] ]. Colours from blue to red refer to numerical values between 0.000 and 50.000.…”

Section: Resultsmentioning

confidence: 99%

Structural investigations, quantum mechanical studies on proton and metal affinity and biological activity predictions of selpercatinib

Al‐Zaqri

Pooventhiran²,

Alharthi

et al. 2021

Journal of Molecular Liquids

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Cancer of the lungs and thyroid is particularly difficult to manage and treat. Notably, selpercatinib has recently been suggested as an effective drug to combat these diseases. The entire world is currently tackling the pandemic caused by the SARS-CoV-19 virus. Numerous pharmaceuticals have been evaluated for the management of the disease caused by SARS-CoV-19 (i.e., COVID-19). In this study, selpercatinib was proposed as a potential inhibitor of different SARS-CoV-19 proteins. Several intriguing effects of the molecule were found during the conducted computational investigations. Selpercatinib could effectively act as a proton sponge and exhibited high proton affinity in solution. Moreover, it was able to form complexes with metal ions in aqueous solutions. Specifically, the compound displayed high affinity towards zinc ions, which are important for the prevention of virus multiplication inside human cells. However, due to their charge, zinc ions are not able to pass the lipid bilayer and enter the cell. Thus, it was determined that selpercatinib could act as an ionophore, effectively transporting active zinc ions into cells. Furthermore, various quantum mechanical analyses, including energy studies, evaluation of the reactivity parameters, examination of the electron localisation and delocalisation properties, as well as assessment of the nonlinear optical (NLO) properties and information entropy, were conducted herein. The performed docking studies (docking scores −9.3169, −9.1002, −8.1853 and −8.1222 kcal mol −1 ) demonstrated that selpercatinib strongly bound with four isolated SARS-CoV-2 proteins.

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“…The chemical potential [ 48 ], electronegativity [ 30 ], electrophilicity index [ 50 – 53 ], and nucleophilicity index [ 48 ] for rimegepant are − 3.82, 3.82, 2.73, and 0.37 eV, which indicates that the molecule is potentially reactive towards biological molecules. The calculated hardness and softness values are 2.68 and 0.37 [ 54 – 60 ].…”

Section: Resultsmentioning

confidence: 99%

Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics

et al. 2021

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Rimegepant is a new medicine developed for the management of chronic headache due to migraine. This manuscript is an attempt to study the various structural, physical, and chemical properties of the molecules. The molecule was optimized using B3LYP functional with 6-311G + (2d,p) basis set. Excited state properties of the compound were studied using CAM-B3LYP functional with same basis sets using IEFPCM model in methanol for the implicit solvent atmosphere. The various electronic descriptors helped to identify the reactivity behavior and stability. The compound is found to possess good nonlinear optical properties in the gas phase. The various intramolecular electronic delocalizations and non-covalent interactions were analyzed and explained. As the compound contain several heterocyclic nitrogen atoms, they have potential proton abstraction features, which was analyzed energetically. The most important result from this study is from the molecular docking analysis which indicates that rimegepant binds irreversibly with three established SARS-CoV-2 proteins with ID 6LU7, 6M03, and 6W63 with docking scores − 9.2988, − 8.3629, and − 9.5421 kcal/mol respectively. Further assessment of docked complexes with molecular dynamics simulations revealed that hydrophobic interactions, water bridges, and π–π interactions play a significant role in stabilizing the ligand within the binding region of respective proteins. MMGBSA-free energies further demonstrated that rimegepant is more stable when complexed with 6LU7 among the selected PDB models. As the pharmacology and pharmacokinetics of this molecule are already established, rimegepant can be considered as an ideal candidate with potential for use in the treatment of COVID patients after clinical studies. Supplementary Information The online version contains supplementary material available at 10.1007/s00894-021-04885-z.

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Atomic and molecular energies in terms of electrostatic potentials at nuclei

Cited by 23 publications

References 37 publications

Electrostatic potential–density relationships in molecules

Electrostatic potential–density relationships in molecules

Structural investigations, quantum mechanical studies on proton and metal affinity and biological activity predictions of selpercatinib

Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics

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