QM, Fukui function, molecular docking, molecular dynamics investigation on Human Estrogen Receptor (HER) with Clioquinol

Maheswari, Chandramohan Uma

doi:10.1016/j.chphi.2024.100570

Cited by 4 publications

(1 citation statement)

References 29 publications

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“…Assessment of ADMET (absorption, distribution, metabolism, excretion, and toxicity) for newly investigated molecules is a vital aspect of discovering and developing new medications. At a therapeutic dose, a medication candidate should exhibit appropriate ADMET properties and sufficient efficacy against the therapeutic target [ [58] , [59] , [60] ]. Recently, many in silico models have been developed to predict the ADMET properties of the newly synthesized compound.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative

Abedin,

Pal,

Uddin

et al. 2024

Heliyon

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Section: Resultsmentioning

confidence: 99%

Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative

Abedin,

Pal,

Uddin

et al. 2024

Heliyon

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Ozanimod and Prazosin as Inhibitor of bonding SARS‐CoV‐2 spike protein and the ACE2 enzyme: Molecular Dynamics and Molecular Docking Study of Potential Drugs

Hosseinzadeh,

Shidpour,

Rajabi

2024

Advcd Theory and Sims

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To develop the drugs as a second line of preventing a serious form of illness, blocking the interaction between a receptor‐binding domain (RBD) in the SARS‐CoV‐2 S‐protein (spike protein) with human ACE2 (Angiotensin converting enzyme 2) can potentially prevent SARS‐CoV‐2 S‐protein from interacting with host cells. In this research, 20 drug compounds are examined using docking to identify potential drugs that can bind at the common level of the RBD‐ACE2 complex and compared the results with two standard drugs offered (Favipiravir, Arbidol). Among 20 drugs, Ozanimod and Prazosin are selected as the best drug compounds by reviewing the docking scores and drug interaction with the active position of RBD‐ACE2. The results of molecular dynamics simulation showed that Ozanimod with binding energy of −14.24 kcal mol−1 has a higher binding capability than Prazosin with binding energy of −9.55 kcal mol−1 to block the interaction between spike protein RBD and human ACE2 enzyme. Ozanimod effectively binds to the S‐protein RBD and inhibits residues critical to the spike and ACE2 protein interaction. This drug compound is expected to be a potentially effective inhibitor of the interaction between the S‐ RBD and the human ACE2 enzyme.

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QM, molecular docking and molecular dynamics investigation on acidic phospholipase A2 2 protein and acidic phospholipase A2 3 protein with silane dimethyl

Chandramohan,

Katta,

Prabakaran

et al. 2024

Chemical Physics Impact

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QM, Fukui function, molecular docking, molecular dynamics investigation on Human Estrogen Receptor (HER) with Clioquinol

Cited by 4 publications

References 29 publications

Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative

Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative

Ozanimod and Prazosin as Inhibitor of bonding SARS‐CoV‐2 spike protein and the ACE2 enzyme: Molecular Dynamics and Molecular Docking Study of Potential Drugs

QM, molecular docking and molecular dynamics investigation on acidic phospholipase A2 2 protein and acidic phospholipase A2 3 protein with silane dimethyl

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