Preferability of Molnupiravir, an Anti-COVID-19 Drug, toward Purine Nucleosides: A Quantum Mechanical Study DOI Creative Commons
Mahmoud A. A. Ibrahim, Mohammed N. I. Shehata, Nayra A. M. Moussa

et al.

ACS Omega, Journal Year: 2023, Volume and Issue: 8(30), P. 27553 - 27565

Published: July 18, 2023

Structural aspects of molnupiravir complexed with the RNA SARS-CoV-2 virus have been recently resolved inside RNA-dependent polymerase (RdRp), demonstrating interactions purine nucleosides. However, preference to interact one nucleoside over another has not clearly investigated. Herein, complexation in its active form guanosine and adenosine was compared, using sundry density functional theory calculations. The plausible tautomeric structures drug complex guanosine/adenosine were minutely scrutinized. relative energy findings outlined favorability amino-molnupiravir···keto-amino-guanosine imino-molnupiravir···amino-adenosine optimized complexes. According interaction (Eint) binding (Ebind) values, higher preferential base-pairing recognized Eint/Ebind values -31.16/-21.81 -13.93/-12.83 kcal/mol, respectively. This could be interpreted by presence three two hydrogen bonds within former latter complexes, Observable changes electronic properties global indices reactivity studied complexes also confirmed from quantum atoms molecules noncovalent index support partially covalent nature investigated interactions. For both thermodynamic parameters spontaneous, exothermic, nonrandom states inspected Inspecting solvent effect on more observable amelioration water medium compared gas one. These results would a durable ground for forthcoming studies concerned

Language: Английский

A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins DOI Open Access

Rebaz Anwar Omar,

Pelin Koparır, Kamuran Saraç

et al.

Journal of Chemical Sciences, Journal Year: 2023, Volume and Issue: 135(1)

Published: Jan. 18, 2023

Language: Английский

Citations

46
Synthesis, Characterization and Computational Analysis of Thiophene-2,5-Diylbis((3-Mesityl-3-Methylcyclobutyl)Methanone) DOI
Pelin Koparır,

Rebaz Anwar Omar,

Kamuran Saraç

et al.

Polycyclic aromatic compounds, Journal Year: 2022, Volume and Issue: 43(7), P. 6107 - 6125

Published: Aug. 22, 2022

Language: Английский

Citations

39
Molnupiravir: A Versatile Prodrug against SARS-CoV-2 Variants DOI Creative Commons
Divya Teli, Pankti C. Balar, Kishan Patel

et al.

Metabolites, Journal Year: 2023, Volume and Issue: 13(2), P. 309 - 309

Published: Feb. 20, 2023

The nucleoside analog β-D-N4-hydroxycytidine is the active metabolite of prodrug molnupiravir and accepted as an efficient drug against COVID-19. Molnupiravir targets RNA-dependent RNA polymerase (RdRp) enzyme, which responsible for replicating viral genome during replication process certain types viruses. It works by disrupting normal function RdRp causing it to make mistakes genome. These can prevent from being transcribed, converted into a complementary DNA template, translated, or functional protein. By these crucial steps in process, effectively inhibit virus reduce its ability cause disease. This review article sheds light on impact SARS-CoV-2 variants concern, such delta, omicron, hybrid/recombinant variants. detailed mechanism molecular interactions using docking dynamics have also been covered. safety tolerability patients with comorbidities emphasized.

Language: Английский

Citations

29
A novel cyclobutane-derived thiazole–thiourea hybrid with a potency against COVID-19 and tick-borne encephalitis: synthesis, characterization, and computational analysis DOI

Rebaz Anwar Omar,

Pelin Koparır, Metin Koparır

et al.

Journal of Sulfur Chemistry, Journal Year: 2023, Volume and Issue: 45(1), P. 120 - 137

Published: Sept. 22, 2023

AbstractIn the present contribution, a novel cyclobutane-derived thiazole–thiourea hybrid 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)−3-(p-tolyl)thiourea (1), which was readily fabricated from addition of p-isothiocyanatotoluene to 4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine, is reported. The formation 1 firmly confirmed by means elemental analysis, and IR 1H NMR spectroscopy. Theoretical DFT-based computations were additionally applied reveal structure electronic features title compound. chemical activity estimated reactivity descriptors MEP surface. ADMET properties reported compound predicted in silico using online services. Potential inhibition series SARS-CoV-2 tick-borne encephalitis proteins studied molecular docking, which, turn, allowed ligand efficiency scores for resulting protein–1 complexes. It established that exhibits best against Nonstructural protein 14 (N7-MTase) virus (TBEV) glycoprotein amongst TBE proteins, respectively.KEYWORDS: Cyclobutanethiazolethioureasynthesiscomputational studymolecular docking Disclosure statementNo potential conflict interest author(s).

Language: Английский

Citations

27
In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins DOI Open Access
Tatyana M. Burkhanova,

Alena I. Krysantieva,

Maria G. Babashkina

et al.

Structural Chemistry, Journal Year: 2022, Volume and Issue: 34(4), P. 1545 - 1556

Published: Oct. 27, 2022

Language: Английский

Citations

36
DFT, ADMET, molecular docking and molecular dynamics studies of pyridoxal DOI Open Access

Nadezhda A. Garkusha,

Oksana P. Anikeeva,

İmren Bayıl

et al.

Journal of the Indian Chemical Society, Journal Year: 2023, Volume and Issue: 100(3), P. 100926 - 100926

Published: Jan. 31, 2023

Language: Английский

Citations

22
N'-isonicotinoylpicolinohydrazonamide: Synthesis, crystal structure, DFT and ADMET studies, and in silico inhibition properties toward a series of COVID-19 proteins DOI Open Access
Isabel García‐Santos, A. Castiñeiras, Bagher Eftekhari‐Sis

et al.

Polyhedron, Journal Year: 2023, Volume and Issue: 235, P. 116362 - 116362

Published: March 1, 2023

Language: Английский

Citations

18
Ambroxol: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study DOI
Larisa E. Alkhimova,

Artem V. Sharov,

Tatyana M. Burkhanova

et al.

Polycyclic aromatic compounds, Journal Year: 2022, Volume and Issue: 43(3), P. 2599 - 2617

Published: March 14, 2022

We report detailed studies of Form II ambroxol, which crystal packing was examined in detail by a Hirshfeld surface analysis. Molecules the structure are primarily linked through N–H···N and O–H···O hydrogen bonds C–Br···π interactions. The molecular is characterized intermolecular contacts H···X (X = H, C, N, O, Br) C/O/Br···Br. overall topology energy distributions ambroxol also established. mainly dispersion title compound further studied IR UV-vis spectroscopy. Intermolecular dictate clearly revealed discrepancies between experimental calculated spectra region 3000–4000 cm−1. DFT/B3LYP/6-311++G(d,p) calculations were performed to verify as well its electronic optical properties. Molecular docking applied examine influence on series SARS-CoV-2 proteins. molecule interacts much more efficiently with proteins comparison Favipiravir, showing best binding affinity RdRp-RNA nsp14 (N7-MTase).

Language: Английский

Citations

25
Fullerene Derivatives for Drug Delivery against COVID-19: A Molecular Dynamics Investigation of Dendro[60]fullerene as Nanocarrier of Molnupiravir DOI Creative Commons

Georgios I. Giannopoulos

Nanomaterials, Journal Year: 2022, Volume and Issue: 12(15), P. 2711 - 2711

Published: Aug. 7, 2022

In this paper, a theoretical investigation is made regarding the possibility of using water-soluble derivative C60 as drug delivery agent for treating Coronavirus disease 2019 (COVID-19). Molnupiravir chosen transporting pharmaceutical compound since it has already proved to be very helpful in saving lives case hospitalization. According proposed formulation, carboxyfullerene known dendro[60]fullerene externally connected with two molnupiravir molecules. Two properly formed nitrogen single bonds (N−N) are used linkers between and molecules create final form derivate/molnupiravir conjugate. The energetics developed molecular system its interaction water n-octanol extensively studied via classical dynamics (MD) COMPASS II force field. To study interactions n-octanol, an appropriate periodic amorphous unit cell created that contains derivative/molnupiravir surrounded by numerous solvent simulated MD room conditions. addition, corresponding solvation-free energies investigated computed set contrast properties dendro[60]fullerene, test solubility capabilities.

Language: Английский

Citations

23
Drugs for COVID-19: An Update DOI Creative Commons
Jessica Ceramella, Domenico Iacopetta, Maria Stefania Sinicropi

et al.

Molecules, Journal Year: 2022, Volume and Issue: 27(23), P. 8562 - 8562

Published: Dec. 5, 2022

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was the seventh known human coronavirus, and it identified in Wuhan, Hubei province, China, 2020. It caused highly contagious disease called 2019 (COVID-19), declared a global pandemic by World Health Organization (WHO) on 11 March A great number of studies search new therapies vaccines have been carried out these three long years, producing series successes; however, need for more effective vaccines, other solutions is still being pursued. This review represents tracking shot current pharmacological used treatment COVID-19.

Language: Английский

Citations

23