In Silico Testing of Some Protected Galactopyranose as SARS-CoV-2 Main Protease Inhibitors DOI Creative Commons

Abul K.M.S. Azad,

Md. Naimul Islam, Md. Atiquel Islam Chowdhury

и другие.

Journal of Applied Science & Process Engineering, Год журнала: 2022, Номер 9(2), С. 1281 - 1294

Опубликована: Окт. 31, 2022

An outbreak of novel Coronavirus disease (COVID-19 or 2019-nCoV) due to the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has already demonstrated a fatal death toll all over world. To cure this viral infection, number compounds different categories have been investigated in silico. Some showed better binding energy with COVID-19-related proteins. However, until now there is no appropriate drug except vaccine. It was found that many antifungal drugs are used for COVID-19 patients hospitals. Many monosaccharide esters reported potential. Thus, present study, some protected galactopyranose chosen molecular docking SARS-CoV-2 main proteases (PDB id: 7BQY and 6LU7). A study revealed 5-8 very good scores (-8.4 -6.5 kcal/mol) compared standard azithromycin, remdesivir, hydroxychloroquine. explain such interaction between amino acid residues proteins their docked complexes calculated duly discussed study.

Язык: Английский

In silico and in vitro prediction of new synthesized N-heterocyclic compounds as anti-SARS-CoV-2 DOI Creative Commons
Heba E. Hashem, Sajjad Ahmad, Ajoy Kumer

и другие.

Scientific Reports, Год журнала: 2024, Номер 14(1)

Опубликована: Янв. 11, 2024

Abstract Computer - aided drug design has been employed to get the medicinal effects against Corona virus from different pyridine derivatives after synthesizing new compounds. Additionally, various computational studies are also between newly prepared and three controls proteins (6Y2E, 6M71 6M3M). Different methods were synthesize according literature using reaction mediums. MTT was performed for cytotoxicity study IC 50 inhibitory concentration. in-silico including DFT, molecular docking, dynamics, MMPBSA, ADME, pharmacokinetics Lipinski rules evaluated. The chemical structures of all compounds elucidated based on spectroscopic investigation. A docking demonstrated that 5 , 11 12 have best binders SARS-CoV-2 main protease enzyme, with energy scores − 7.5 kcal/mol, 7.2 7.9 respectively. net binding values 11-Mpro, 12-Mpro, 5-Mpro complexes revealed their highly stable nature in terms both intermolecular interactions docked conformation across simulation time. ADME properties, besides rules, showed seven synthesized follow high GI absorption. In Vitro antiviral confirms compound more potential is safer than other tested shows properties without violating rules. Compounds 11, particularly 5, may serve as promising candidate COVID-19.

Язык: Английский

Процитировано

14
Synthesis and characterization of diphenylether-based oxime ligands containing unilaterally substituted 1,3,4-thiadiazole groups and investigation of their some transition metal complexes DOI
A.A. Jasim,

Ahmed Hamdi Mirghani,

Ahmed Saleem Otaiwi

и другие.

Phosphorus, sulfur, and silicon and the related elements, Год журнала: 2025, Номер unknown, С. 1 - 11

Опубликована: Янв. 25, 2025

Язык: Английский

Процитировано

0
In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations DOI Creative Commons
Huda R. M. Rashdan, Aboubakr H. Abdelmonsef

Structural Chemistry, Год журнала: 2022, Номер 33(5), С. 1727 - 1739

Опубликована: Июнь 15, 2022

Abstract In the present study, a new category of 1,3,4-thiadiazoles was developed by submitting methyl 2-(4-hydroxy-3-methoxybenzylidene) hydrazine-1-carbodithioate to react with appropriate hydrazonoyl halides in presence few drops diisopropyl ethyl amine. The chemical structures newly synthesized derivatives were inferred means their micro-analytical and spectral data. Utilizing combined molecular docking dynamics techniques, binding affinities features compounds evaluated against four SARS-CoV-2 target enzymes, namely, main protease (M pro ), papain-like (PL RNA-dependent RNA polymerase (RdRp), receptor-binding domain (RBD) spike protein. Compound 7 demonstrated promising enzymes M , PL RdRp, RBD scores −11.4, −9.4, −8.2, −6.8 kcal/mol, respectively. addition, compound exhibited MM-GBSA//100 ns MD score −35.9 kcal/mol . Structural energetic analyses revealed stability -M complex over 100 simulations. obeyed Lipinski’s rule five, as it has acceptable absorption, distribution, oral bioavailability inside body. Therefore, is considered starting point for designing potential therapeutic agents Covid-19.

Язык: Английский

Процитировано

11
Crystal structures, NCI-RDG, Hirshfeld surface and energy framework analysis of tetra aryl substitute bispidine and oxaquinuclidine core containing derivatives: A potential COVID-19 drug candidate DOI

G. Vengatesh,

N. Vinushya,

G.M. Jayaprakash

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140202 - 140202

Опубликована: Сен. 1, 2024

Язык: Английский

Процитировано

1
Synthesis and Anticancer Evaluation of New Thiazole and Thiadiazole Derivatives Bearing Acetanilide Moiety DOI Open Access

Ali El‐Rayyes,

Ahbarah M. Soliman,

Ali Saeed

и другие.

Russian Journal of General Chemistry, Год журнала: 2022, Номер 92(10), С. 2132 - 2144

Опубликована: Окт. 1, 2022

Язык: Английский

Процитировано

6
Synthesis and In silico Docking Study of Some New Quinazolin-2,4-diones Targeting COVID-19 (SARS-Cov-2) Main Protease: A Search for Anti-Covid19 Drug Candidates DOI Open Access

Aboubakr Ahmed,

Amal M. Ibrahim,

Ahmed Mohamed Mosallam

и другие.

Egyptian Journal of Chemistry, Год журнала: 2022, Номер 0(0), С. 0 - 0

Опубликована: Март 10, 2022

In the present study, a new series of quinazolin-2,4-dione analogues was synthesized by reaction 4-(2,4-Dioxo-1,4-dihydro-2H-quinazolin-3-yl)-benzoyl chloride 1 with diphenyl amines in presence triethyl amine (TEA) and dioxane. The newly compounds 2-6 were structurally confirmed means spectral techniques such as IR, 1H-NMR, 13C-NMR, MS elemental analysis. Moreover, an silico molecular docking analysis performed to identify potential therapeutic agents against Covid-19, targeting main protease (Mpro) enzyme. compound 4 exhibited highest binding affinity target. addition, drug-likeness ADMET (absorption, distribution, metabolism, excretion, toxicity) findings that obeyed Lipinski's rule five could be used drug candidate combat Covid-19 disease.

Язык: Английский

Процитировано

5
BIOLOGICAL ACTIVITIES OF 1, 3, 4- THIADIAZOLES AND SOME OF THEIR METAL COMPLEXES: A CONCISE REVIEW DOI
Aminur Rahman, Smriti Singh

ShodhKosh Journal of Visual and Performing Arts, Год журнала: 2024, Номер 5(6)

Опубликована: Июнь 30, 2024

The rise of synthetic drug resistance, the emergence novel pathogens, and limitations existing drugs in treating complex infections necessitate development new formations with potential effectiveness therapies. nitrogen-containing heterocyclic compounds are crucial across various scientific industrial fields due to their unique chemical properties versatility. Thiadiazole is a five-membered compound having two nitrogen one sulfur atom. Among four isomers, 1,3,4-thiadiazole showed remarkable biological activity. derivatives metal complexes have gained attention medicinal chemistry versatile activities as antimicrobial, anticancer, anti-inflammatory, antitubercular, antioxidant, anticonvulsant activities. study provides comprehensive overview diverse pharmacological exhibited by these gives an insight into position different substituents complexation ions for values. Their impact on activity, emphasizes importance suggests future research directions enhance efficacy specificity targeting diseases, combat paving way therapeutic agents.

Язык: Английский

Процитировано

0
Synthesis, Spectral Characteristics, and Molecular Docking Studies of 2,4-Dichloro-N-(2,2,2-trichloro-1-((5-(phenylamino)-1,3,4-thiadiazol-2-yl)amino)ethyl)benzamide DOI Creative Commons

Valeriia V. Pavlova,

Pavlo V. Zadorozhnii,

Vadym V. Kiselev

и другие.

The 17th International Electronic Conference on Synthetic Organic Chemistry, Год журнала: 2022, Номер unknown, С. 8 - 8

Опубликована: Ноя. 16, 2022

Derivatives of 1,3,4-thiadiazole are great interest for scientific and practical human activities as biologically active substances, dyes, components creating semiconductors, energy accumulators, liquid crystals, polymers, nanomaterials, etc. Here we report the synthesis 2,4-dichloro-N-(2,2,2-trichloro-1-((5-(phenylamino)-1,3,4-thiadiazol-2-yl)amino)ethyl)benzamide based on N,N'-disubstituted hydrazinecarbothioamide—2,4-dichloro-N-(2,2,2-trichloro-1-(2-(phenylcarbamothioyl)-hydrazine-1-carbothioamido)ethyl)benzamide. The method obtaining target product is dehydrosulfurization reaction starting hydrazinecarbothioamide under action a mixture iodine triethylamine in DMF medium. A new derivative was obtained 84% yield, its structure confirmed by 1H 13C NMR spectroscopy data. Molecular docking studies were carried out with resulting compound dihydrofolate reductase (DHFR) AutoDock Vina program. potential inhibitor DHFR surpasses several known analogues terms strength complex formed site this enzyme.

Язык: Английский

Процитировано

1
In Silico Testing of Some Protected Galactopyranose as SARS-CoV-2 Main Protease Inhibitors DOI Creative Commons

Abul K.M.S. Azad,

Md. Naimul Islam, Md. Atiquel Islam Chowdhury

и другие.

Journal of Applied Science & Process Engineering, Год журнала: 2022, Номер 9(2), С. 1281 - 1294

Опубликована: Окт. 31, 2022

An outbreak of novel Coronavirus disease (COVID-19 or 2019-nCoV) due to the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has already demonstrated a fatal death toll all over world. To cure this viral infection, number compounds different categories have been investigated in silico. Some showed better binding energy with COVID-19-related proteins. However, until now there is no appropriate drug except vaccine. It was found that many antifungal drugs are used for COVID-19 patients hospitals. Many monosaccharide esters reported potential. Thus, present study, some protected galactopyranose chosen molecular docking SARS-CoV-2 main proteases (PDB id: 7BQY and 6LU7). A study revealed 5-8 very good scores (-8.4 -6.5 kcal/mol) compared standard azithromycin, remdesivir, hydroxychloroquine. explain such interaction between amino acid residues proteins their docked complexes calculated duly discussed study.

Язык: Английский

Процитировано

0