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 DOI

Maryam Hosseinzadeh,

Reza Shidpour, Mohammad Rajabi

et al.

Advanced Theory and Simulations, Journal Year: 2024, Volume and Issue: unknown

Published: July 20, 2024

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

Language: Английский

QM, molecular docking and molecular dynamics investigation on acidic phospholipase A2 2 protein and acidic phospholipase A2 3 protein with silane dimethyl DOI Creative Commons
J. Uma Maheswari, Pradeep Katta,

A. Prabakaran

et al.

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 8, P. 100615 - 100615

Published: April 24, 2024

Language: Английский

Citations

6
Molecular insights into 5-hydroxymethylfurfural: a computational, spectroscopic, and docking investigation DOI
Sandhya Savita,

V.S. Jeba Reeda,

Nazia Siddiqui

et al.

Spectroscopy Letters, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 17

Published: Oct. 4, 2024

Language: Английский

Citations

6
Combinatory Effect of Gemcitabine and 5‐Fluorouracil Investigated Through Chemoinformatics and Molecular Dynamics Simulation Against Breast Cancer DOI Open Access
Sureba Sukumaran,

Azar Zochedh,

Kaliraj Chandran

et al.

International Journal of Quantum Chemistry, Journal Year: 2024, Volume and Issue: 124(20)

Published: Oct. 14, 2024

ABSTRACT Co‐delivering FDA‐approved drugs can be less harmful and boost biological activity by targeting different protein mechanism at same time. Gemcitabine 5‐Fluorouracil (GE5F) adduct work together to destroy cancer cells increase the efficacy in fight against breast cancer. The basis set B3LYP/6‐311 G was utilized this investigation improve structure of GE5F adduct. natural bond analysis exhibited intermolecular interactions Electronic transitions were seen π → π*, theoretical calculations performed for ultraviolet visible spectrum. energy gap between HOMO LUMO used study adduct's structural stability reactivity; computed (Δ E ) 3.912 eV. Mulliken charge population assessed complex structure's electrostatic potential established. Weak using RDG analysis, topological aspects investigated LOL ELF analysis. Investigating adsorption, distribution, metabolism, excretion, toxicity properties, results confirmed that comes under safety parameters being a drug‐likeness molecule. Molecular docking experiments conducted target proteins molecule had higher binding affinity as indicated scores, which validated better combinatorial interaction gemcitabine 5‐Fluorouracil. With − 9.4 kcal/mol, molecule's strongest capacity PARP protein, stable confirmation observed through molecular dynamic simulation 100 ns with four hydrogen interactions. These silico finding will pave way vitro vivo enhancement FDA approved drugs.

Language: Английский

Citations

6
Quantum Chemical and Docking Insights into Cyclohexanecarboxylic Acid, 2-Pentadecyl Ester: Interactions with Alzheimer's, Estrogen Receptor, and Ebola Virus Proteins DOI
J. Uma Maheswari

Next research., Journal Year: 2025, Volume and Issue: unknown, P. 100273 - 100273

Published: March 1, 2025

Language: Английский

Citations

0
Friedländer reactions for annulated pyrido[2,3-d]pyrimidines: Synthesis, structure characterization, anticancer and computational studies DOI
Al‐Shimaa Badran, Magdy A. Ibrahim,

Zeinab Hussain

et al.

Tetrahedron, Journal Year: 2025, Volume and Issue: unknown, P. 134608 - 134608

Published: March 1, 2025

Language: Английский

Citations

0
Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative DOI Creative Commons

Md. Minhazul Abedin,

Tarun Kumar Pal, Md. Najem Uddin

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(14), P. e34556 - e34556

Published: July 1, 2024

The sulfonamide Schiff base compound (E)-4-((4-(dimethylamino)benzylidene)amino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide was successfully prepared and fully characterized. foremost objective of this study to explore the molecular geometry aforementioned determine its drug likeness characteristics, docking ability as an insulysin inhibitor, anticancer antioxidant activities. structure optimized using B3LYP/6−311G+(d,p) level theory. completely characterized utilizing both experimental DFT approaches. Molecular electrostatic potential, frontier orbitals, Fukui function, likeness, in silico analyses were performed. Wave functional properties such localized orbital locator, electron localization function non-covalent interactions also simulated. screened for activities vitro technique. observed FT-IR, UV–Vis, 1H NMR results compared with simulated data fairly consistent. computational spectral findings confirm formation compound. Both π—π* n—π* transitions UV–Vis spectra. examined followed Pfizer, Golden Triangle, GSK, Lipinski's rules. Consequently, it possesses a more favorable absorption, distribution, metabolism, excretion, toxicity (ADMET) profile, making suitable candidate non-toxic oral use. Moreover, exhibited promising inhibition activity docking. showed against A549 cancer cells IC50 value 40.89 μg/mL moderate activity.

Language: Английский

Citations

1
Embryotoxicity and biochemical changes of clioquinol (CQ) and their impact on zebrafish (Danio rerio): An environmental safety concern DOI
Selvam Naveenkumar, Chinnaperumal Kamaraj,

Pradisha Prem

et al.

Process Safety and Environmental Protection, Journal Year: 2024, Volume and Issue: 191, P. 616 - 630

Published: Aug. 30, 2024

Language: Английский

Citations

1
Hirshfeld surface, fukui function, molecular docking, molecular dynamics investigation on human immunodeficiency virus-1 (HIV) organism with 2,6-dibromo-4-chloroaniline DOI Creative Commons
J. Uma Maheswari,

Deepthi Joseph

Results in Chemistry, Journal Year: 2024, Volume and Issue: 11, P. 101815 - 101815

Published: Sept. 23, 2024

Language: Английский

Citations

1
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 DOI

Maryam Hosseinzadeh,

Reza Shidpour, Mohammad Rajabi

et al.

Advanced Theory and Simulations, Journal Year: 2024, Volume and Issue: unknown

Published: July 20, 2024

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

Language: Английский

Citations

0