Browse Articles

Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes

Pan et al. | Mar 06, 2024

Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes
Image credit: The authors

It's time-consuming to complete the calculations that are used to study nuclear reactions and energy. To uncover which computational chemistry tools are useful for this challenge, Pan, Vaiyakarnam, Li, and McMahan investigated whether the Python-based Simulations of Chemistry Framework’s Hartree-Fock (PySCF) method is an efficient and accurate way to assess alkane molecules.

Read More...

Modeling Hartree-Fock approximations of the Schrödinger Equation for multielectron atoms from Helium to Xenon using STO-nG basis sets

Gangal et al. | Oct 05, 2023

Modeling Hartree-Fock approximations of the Schrödinger Equation for multielectron atoms from Helium to Xenon using STO-nG basis sets

The energy of an atom is extremely useful in nuclear physics and reaction mechanism pathway determination but is challenging to compute. This work aimed to synthesize regression models for Pople Gaussian expansions of Slater-type Orbitals (STO-nG) atomic energy vs. atomic number scatter plots to allow for easy approximation of atomic energies without using computational chemistry methods. The data indicated that of the regressions, sinusoidal regressions most aptly modeled the scatter plots.

Read More...

The analysis of the viral transmission and structural interactions between the HIV-1 envelope glycoprotein and the lymphocyte receptor integrin α4β7

Ganesh et al. | Apr 28, 2021

The analysis of the viral transmission and structural interactions between the HIV-1 envelope glycoprotein and the lymphocyte receptor integrin α4β7

The Human Immunodeficiency Virus (HIV) infects approximately 40 million people globally, and one million people die every year from Acquired Immune Deficiency Syndrome (AIDS)-related illnesses. This study examined the interactions between the HIV-1 envelope glycoprotein gp120 and the human lymphocyte receptor integrin α4β7, the putative first long-range receptor for the envelope glycoprotein of the virus in mucosal tissues. Presented data support the claim that the V1 loop is involved in the binding between α4β7 and the HIV-1 envelope glycoprotein through molecular dockings.

Read More...

Homology modeling of clinically-relevant rilpivirine-resistant HIV-RT variants identifies novel rilpivirine analogs with retained binding affinity against NNRTI-resistant HIV mutations

Luk et al. | Jan 24, 2022

Homology modeling of clinically-relevant rilpivirine-resistant HIV-RT variants identifies novel rilpivirine analogs with retained binding affinity against NNRTI-resistant HIV mutations

Human immunodeficiency virus (HIV), which affects tens of millions of individuals worldwide, can lead to acquired immunodeficiency syndrome (AIDS). While there is currently no cure for HIV, the development of small molecule antiretroviral agents has greatly improved the prognosis of infected individuals, especially in developed countries. Here, the authors employ homology modeling and molecular docking towards the identification of novel rilpivirine analogs that retain high binding affinity to clinically relevant rilpivirine-resistant mutations of the HIV reverse transcriptase enzyme.

Read More...

Computational development of aryl sulfone compounds as potential NNRTIs

Zhang et al. | Oct 12, 2022

Computational development of aryl sulfone compounds as potential NNRTIs

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are allosteric inhibitors that bind to the HIV reverse transcriptase and prevent replication. Indolyl aryl sulfones (IAS) and IAS derivatives have been found to be highly effective against mutant strains of HIV-1 reverse transcriptase. Here, we analyzed molecules designed using aryl sulfone scaffolds paired to cyclic compounds as potential NNRTIs through the computational design and docking of 100 novel NNRTI candidates. Moreover, we explored the specific combinations of functional groups and aryl sulfones that resulted in the NNRTI candidates with the strongest binding affinity while testing all compounds for carcinogenicity. We hypothesized that the combination of an IAS scaffold and pyrimidine would produce the compounds with the best binding affinity. Our hypothesis was correct as the series of molecules with an IAS scaffold and pyrimidine exhibited the best average binding affinity. Additionally, this study found 32 molecules designed in this procedure with higher or equal binding affinities to the previously successful IAS derivative 5-bromo-3-[(3,5-dimethylphenyl)sulfonyl]indole-2-carboxyamide when docked to HIV-1 reverse transcriptase.

Read More...

In silico modeling of emodin’s interactions with serine/threonine kinases and chitosan derivatives

Suresh et al. | Jan 10, 2022

<i>In silico</i> modeling of emodin’s interactions with serine/threonine kinases and chitosan derivatives

Here, through protein-ligand docking, the authors investigated the effect of the interaction of emodin with serine/threonine kinases, a subclass of kinases that is overexpressed in many cancers, which is implicated in phosphorylation cascades. Through molecular dynamics theyfound that emodin forms favorable interactions with chitosan and chitosan PEG (polyethylene glycol) copolymers, which could aid in loading drugs into nanoparticles (NPs) for targeted delivery to cancerous tissue. Both polymers demonstrated reasonable entrapment efficiencies, which encourages experimental exploration of emodin through targeted drug delivery vehicles and their anticancer activity.

Read More...

Developing anticholinergic drugs for the treatment of asthma with improved efficacy

Wong et al. | Jul 05, 2023

Developing anticholinergic drugs for the treatment of asthma with improved efficacy
Image credit: Wong et al.

Anticholinergics are used in treating asthma, a chronic inflammation of the airways. These drugs block human M1 and M2 muscarinic acetylcholine receptors, inhibiting bronchoconstriction. However, studies have reported complications of anticholinergic usage, such as exacerbated eosinophil production and worsened urinary retention. Modification of known anticholinergics using bioisosteric replacements to increase efficacy could potentially minimize these complications. The present study focuses on identifying viable analogs of anticholinergics to improve binding energy to the receptors compared to current treatment options. Glycopyrrolate (G), ipratropium (IB), and tiotropium bromide (TB) were chosen as parent drugs of interest, due to the presence of common functional groups within the molecules, specifically esters and alcohols. Docking score analysis via AutoDock Vina was used to evaluate the binding energy between drug analogs and the muscarinic acetylcholine receptors. The final results suggest that G-A3, IB-A3, and TB-A1 are the most viable analogs, as binding energy was improved when compared to the parent drug. G-A4, IB-A4, IB-A5, TB-A3, and TB-A4 are also potential candidates, although there were slight regressions in binding energy to both muscarinic receptors for these analogs. By researching the effects of bioisosteric replacements of current anticholinergics, it is evident that there is a potential to provide asthmatics with more effective treatment options.

Read More...

Toxicity of aminomethylphosphonic acid via the Wnt signaling pathway as a novel mechanism

Zhuang et al. | Mar 08, 2023

Toxicity of aminomethylphosphonic acid via the Wnt signaling pathway as a novel mechanism
Image credit: Image credit: Dapur Melodi

The Wnt signaling pathway, known to coordinate important aspects of cellular homeostasis ranging from differentiation, proliferation, migration, and much more, is dysregulated in many human diseases. This study demonstrates that aminomethylphosphonic acid, which is the main metabolite found in the common herbicide Glyphosate, is toxic to planaria and capable of binding to canonical Wnt proteins.

Read More...

Search Articles

Search articles by title, author name, or tags

Clear all filters

Popular Tags

Browse by school level