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Results: 30

Reckoning apigenin and kaempferol as a potential multi-targeted inhibitor of EGFR/HER2-MEK pathway of metastatic colorectal cancer identified using rigorous computational workflow.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3337, doi. 10.1007/s11030-022-10396-7
By:
- Sharma, Abhilasha;
- Sinha, Sonam;
- Rathaur, Pooja;
- Vora, Jaykant;
- Jha, Prakash C.;
- Johar, Kaid;
- Rawal, Rakesh M.;
- Shrivastava, Neeta
Publication type:
Article
Synthesis of novel pyrano[2,3-f]chromene-dione derivatives using phosphoric acid-functionalized silica-coated Fe3O4 nanoparticles as a new reusable solid acid nanocatalyst.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3325, doi. 10.1007/s11030-022-10393-w
By:
- Sedighimehr, Iman;
- Karami, Bahador;
- Farahi, Mahnaz;
- Keshavarz, Mosadegh
Publication type:
Article
Computational prediction of the effect of mutations in the receptor-binding domain on the interaction between SARS-CoV-2 and human ACE2.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3309, doi. 10.1007/s11030-022-10392-x
By:
- Celik, Ismail;
- Khan, Abbas;
- Dwivany, Fenny Martha;
- Fatimawali;
- Wei, Dong-Qing;
- Tallei, Trina Ekawati
Publication type:
Article
Synthesis and characterization of Fe3O4@Sal@Cu as a novel, efficient and heterogeneous catalyst and its application in the synthesis of 2-amino-4H-chromenes.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3295, doi. 10.1007/s11030-022-10391-y
By:
- Ferdousian, Roghayeh;
- Behbahani, Farahnaz K.;
- Mohtat, Bita
Publication type:
Article
Green novel multicomponent synthesis and biological evaluation of new oxazolopyrazoloazepines and reduction of nitrophenols in the presence of Ag/Fe3O4/ZnO@MWCNT MNCs.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3279, doi. 10.1007/s11030-022-10390-z
By:
- Savari, Mehdi;
- Varasteh-Moradi, Ali;
- Sayyed-Alangi, S. Zahra;
- Hossaini, Zinatossadat;
- Mehrabian, Ramin Zafar
Publication type:
Article
Naturally occurring plant-based anticancerous candidates as prospective ABCG2 inhibitors: an in silico drug discovery study.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3255, doi. 10.1007/s11030-022-10389-6
By:
- Ibrahim, Mahmoud A. A.;
- Abdelrahman, Alaa H. M.;
- Badr, Esraa A. A.;
- Almansour, Nahlah Makki;
- Alzahrani, Othman R.;
- Ahmed, Muhammad Naeem;
- Soliman, Mahmoud E. S.;
- Naeem, Mohamed Ahmed;
- Shawky, Ahmed M.;
- Sidhom, Peter A.;
- Mekhemer, Gamal A. H.;
- Atia, Mohamed A. M.
Publication type:
Article
Focused library of phenyl-fused macrocyclic amidinoureas as antifungal agents.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3399, doi. 10.1007/s11030-022-10388-7
By:
- Balestri, Lorenzo J. I.;
- D'Agostino, Ilaria;
- Rango, Enrico;
- Vagaggini, Chiara;
- Marchitiello, Rosalba;
- Mariotti, Melinda;
- Casian, Alexandru;
- Deodato, Davide;
- Truglio, Giuseppina I.;
- Orofino, Francesco;
- Sanguinetti, Maurizio;
- Bugli, Francesca;
- Botta, Lorenzo;
- Dreassi, Elena
Publication type:
Article
The Brazilian compound library (BraCoLi) database: a repository of chemical and biological information for drug design.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3387, doi. 10.1007/s11030-022-10386-9
By:
- Veríssimo, Gabriel Corrêa;
- dos Santos Júnior, Valtair Severino;
- de Almeida, Ingrid Ariela do Rosário;
- Ruas, Marina Sant'Anna Mitraud;
- Coutinho, Lukas Galuppo;
- de Oliveira, Renata Barbosa;
- Alves, Ricardo José;
- Maltarollo, Vinícius Gonçalves
Publication type:
Article
Azomethine-clubbed thiazoles as human tissue non-specific alkaline phosphatase (h-TNAP) and intestinal alkaline phosphatase (h-IAP) Inhibitors: kinetics and molecular docking studies.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3241, doi. 10.1007/s11030-022-10385-w
By:
- Saeed, Aamer;
- Javaid, Memona;
- Shah, Syed Jawad Ali;
- Channar, Pervaiz Ali;
- Shabir, Ghulam;
- Tehzeeb, Arfa;
- Iqbal, Jamshed
Publication type:
Article
Kaempferol and Apigenin suppresses the stemness properties of TNBC cells by modulating Sirtuins.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3225, doi. 10.1007/s11030-022-10384-x
By:
- Sharma, Abhilasha;
- Sinha, Sonam;
- Keswani, Harshita;
- Shrivastava, Neeta
Publication type:
Article
Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approach.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3205, doi. 10.1007/s11030-022-10383-y
By:
- Gunaseelan, Sathaiah;
- Arunkumar, Malaisamy;
- Aravind, Manikka Kubendran;
- Gayathri, Santhalingam;
- Rajkeerthana, Senthil;
- Mohankumar, Verma;
- Ashokkumar, Balasubramaniem;
- Varalakshmi, Perumal
Publication type:
Article
Detection of polypharmacy side effects by integrating multiple data sources and convolutional neural networks.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3193, doi. 10.1007/s11030-022-10382-z
By:
- Lakizadeh, Amir;
- Babaei, Mahdi
Publication type:
Article
A Rh(II)-catalyzed highly stereoselective [3 + 2] annulation of vinyl diazoacetates with indole-2-carbaldehyde for the synthesis of indolyl dihydrofurans.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3379, doi. 10.1007/s11030-022-10381-0
By:
- Zheng, Rimei;
- Xu, Aimin;
- Huang, Jiawu;
- Zhang, Zhijing;
- Yin, Xinru;
- Zhang, Tianyuan;
- Hu, Wenhao;
- Qian, Yu
Publication type:
Article
Systematic review on the application of machine learning to quantitative structure–activity relationship modeling against Plasmodium falciparum.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3447, doi. 10.1007/s11030-022-10380-1
By:
- Oguike, Osondu Everestus;
- Ugwuishiwu, Chikodili Helen;
- Asogwa, Caroline Ngozi;
- Nnadi, Charles Okeke;
- Obonga, Wilfred Ofem;
- Attama, Anthony Amaechi
Publication type:
Article
Utility of arylglyoxal hydrates in synthesis of 4-aroyl-[1,3,5]triazino[1,2-a]benzimidazol-2(1H)-imines and 5-aryl-2-phenyl-4H-imidazol-4-imines.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3185, doi. 10.1007/s11030-022-10379-8
By:
- Hussein, Bahgat R. M.;
- Moustafa, Amr H.
Publication type:
Article
Synthesis and in vitro evaluation of antitumor activity of spiro[indolo[2,1-b]quinazoline-pyrano[2,3-d]pyrimidine] and spiro[indolo[2,1-b]quinazoline-pyrido[2,3-d]pyrimidine] derivatives by using 2D and 3D cell culture models.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3173, doi. 10.1007/s11030-022-10378-9
By:
- Sadeghian, Zahra;
- Bayat, Mohammad;
- Safari, Fatemeh
Publication type:
Article
Recent developments in green approaches for sustainable synthesis of indole-derived scaffolds.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3411, doi. 10.1007/s11030-021-10376-3
By:
- Nasri, Shima;
- Bayat, Mohammad;
- Miankooshki, Fatemeh Rostami;
- Samet, Narges Habibi
Publication type:
Article
Design, synthesis, and computational studies of phenylacetamides as antidepressant agents.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3157, doi. 10.1007/s11030-021-10374-5
By:
- Suryawanshi, M. R.;
- Kanhed, A. M.;
- Kulkarni, V. M.;
- Bhosale, S. H.;
- Yadav, M. R.
Publication type:
Article
Computer simulations on oxidative stress-induced reactions in SARS-CoV-2 spike glycoprotein: a multi-scale approach.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3143, doi. 10.1007/s11030-021-10373-6
By:
- Bertran, Oscar;
- Martí, Didac;
- Torras, Juan;
- Turon, Pau;
- Alemán, Carlos
Publication type:
Article
Anticonvulsant activity, molecular modeling and synthesis of spirooxindole-4H-pyran derivatives using a novel reusable organocatalyst.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3129, doi. 10.1007/s11030-021-10372-7
By:
- Emami, Leila;
- Moezi, Leila;
- Amiri-Zirtol, Leila;
- Pirsalami, Fatemeh;
- Divar, Masoumeh;
- Solhjoo, Aida;
- Khabnadideh, Soghra
Publication type:
Article
In silico design and in vitro assessment of anti-Helicobacter pylori compounds as potential small-molecule arginase inhibitors.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3365, doi. 10.1007/s11030-021-10371-8
By:
- Fiori-Duarte, Ana Thereza;
- de Oliveira Guarnieri, João Paulo;
- de Oliveira Borlot, Jessica Rodrigues Pereira;
- Lancellotti, Marcelo;
- Rodrigues, Ricardo Pereira;
- Kitagawa, Rodrigo Rezende;
- Kawano, Daniel Fábio
Publication type:
Article
Antioxidant and cytotoxic activities of selected salicylidene imines: experimental and computational study.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3115, doi. 10.1007/s11030-021-10370-9
By:
- Branković, Jovica;
- Krokidis, Marios G.;
- Dousi, Irini;
- Papadopoulos, Kyriakos;
- Petrović, Zorica D.;
- Petrović, Vladimir P.
Publication type:
Article
Oxadiazol-based mTOR inhibitors with potent antiproliferative activities: synthetic and computational modeling.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3357, doi. 10.1007/s11030-021-10367-4
By:
- Khanfar, Mohammad A.
Publication type:
Article
DNA binding and cleavage, BRCA1 gene interaction, antiglycation and anticancer studies of transition metal complexes of sulfonamides.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3093, doi. 10.1007/s11030-021-10366-5
By:
- Akhtar, Arusa;
- Danish, Muhammad;
- Asif, Awais;
- Arshad, Muhammad Nadeem;
- Asiri, Abdullah M.
Publication type:
Article
Outliers in SAR and QSAR: 4. effects of allosteric protein–ligand interactions on the classical quantitative structure–activity relationships.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3057, doi. 10.1007/s11030-021-10365-6
By:
- Kim, Ki Hwan
Publication type:
Article
The liquid phase of 4,4'-trimethylenedipiperidine: a safe and greener dual-task agent for clean and facile synthesis of coumarin derivatives.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3047, doi. 10.1007/s11030-021-10364-7
By:
- Gorjian, Hayedeh;
- Khaligh, Nader Ghaffari
Publication type:
Article
Iron-catalyzed intermolecular cross-dehydrogenative C(sp3)–H/C(sp)–H coupling of pyrimidine bearing 4-thiazolidinones with terminal alkynes.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3037, doi. 10.1007/s11030-021-10363-8
By:
- Morja, Mayur I.;
- Chikhalia, Kishor H.
Publication type:
Article
Green and four-component cyclocondensation synthesis and in silico docking of new polyfunctionalized pyrrole derivatives as the potential anticholinesterase agents.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3021, doi. 10.1007/s11030-021-10362-9
By:
- Meshkatalsadat, Mohammad Hadi;
- Mahmoudi, Ahmad;
- Lotfi, Safa;
- Pouramiri, Behjat;
- Foroumadi, Alireza
Publication type:
Article
Green synthesis and investigation of antioxidant and antimicrobial activity of new schiff base of pyrimidoazepine derivatives: application of Fe3O4/CuO/ZnO@MWCNT MNCs as an efficient organometallic nanocatalyst.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3003, doi. 10.1007/s11030-021-10349-6
By:
- Shirangi, Hannaneh Sadat;
- Moradi, Ali Varasteh;
- Golsefidi, Maziar Ahmadi;
- Hossaini, Zinatossadat;
- Jalilian, Hamid Reza
Publication type:
Article
Camphor nitroimine: a key building block in unusual transformations and its applications in the synthesis of bioactive compounds.
Published in:
Molecular Diversity, 2022, v. 26, n. 6, p. 3463, doi. 10.1007/s11030-021-10341-0
By:
- da Silva, Emerson Teixeira;
- da Silva Santos, Luciano;
- de Andrade, Gabriel Fernandes;
- Rosa, Emerson Joaquim Rodrigues;
- de Souza, Marcus Vinícius Nora
Publication type:
Article

Reckoning apigenin and kaempferol as a potential multi-targeted inhibitor of EGFR/HER2-MEK pathway of metastatic colorectal cancer identified using rigorous computational workflow.

Synthesis of novel pyrano[2,3-f]chromene-dione derivatives using phosphoric acid-functionalized silica-coated Fe<sub>3</sub>O<sub>4</sub> nanoparticles as a new reusable solid acid nanocatalyst.

Computational prediction of the effect of mutations in the receptor-binding domain on the interaction between SARS-CoV-2 and human ACE2.

Synthesis and characterization of Fe<sub>3</sub>O<sub>4</sub>@Sal@Cu as a novel, efficient and heterogeneous catalyst and its application in the synthesis of 2-amino-4H-chromenes.

Green novel multicomponent synthesis and biological evaluation of new oxazolopyrazoloazepines and reduction of nitrophenols in the presence of Ag/Fe<sub>3</sub>O<sub>4</sub>/ZnO@MWCNT MNCs.

Naturally occurring plant-based anticancerous candidates as prospective ABCG2 inhibitors: an in silico drug discovery study.

Focused library of phenyl-fused macrocyclic amidinoureas as antifungal agents.

The Brazilian compound library (BraCoLi) database: a repository of chemical and biological information for drug design.

Azomethine-clubbed thiazoles as human tissue non-specific alkaline phosphatase (h-TNAP) and intestinal alkaline phosphatase (h-IAP) Inhibitors: kinetics and molecular docking studies.

Kaempferol and Apigenin suppresses the stemness properties of TNBC cells by modulating Sirtuins.

Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approach.

Detection of polypharmacy side effects by integrating multiple data sources and convolutional neural networks.

A Rh(II)-catalyzed highly stereoselective [3 + 2] annulation of vinyl diazoacetates with indole-2-carbaldehyde for the synthesis of indolyl dihydrofurans.

Systematic review on the application of machine learning to quantitative structure–activity relationship modeling against Plasmodium falciparum.

Utility of arylglyoxal hydrates in synthesis of 4-aroyl-[1,3,5]triazino[1,2-a]benzimidazol-2(1H)-imines and 5-aryl-2-phenyl-4H-imidazol-4-imines.

Synthesis and in vitro evaluation of antitumor activity of spiro[indolo[2,1-b]quinazoline-pyrano[2,3-d]pyrimidine] and spiro[indolo[2,1-b]quinazoline-pyrido[2,3-d]pyrimidine] derivatives by using 2D and 3D cell culture models.

Recent developments in green approaches for sustainable synthesis of indole-derived scaffolds.

Design, synthesis, and computational studies of phenylacetamides as antidepressant agents.

Computer simulations on oxidative stress-induced reactions in SARS-CoV-2 spike glycoprotein: a multi-scale approach.

Anticonvulsant activity, molecular modeling and synthesis of spirooxindole-4H-pyran derivatives using a novel reusable organocatalyst.

In silico design and in vitro assessment of anti-Helicobacter pylori compounds as potential small-molecule arginase inhibitors.

Antioxidant and cytotoxic activities of selected salicylidene imines: experimental and computational study.

Oxadiazol-based mTOR inhibitors with potent antiproliferative activities: synthetic and computational modeling.

DNA binding and cleavage, BRCA1 gene interaction, antiglycation and anticancer studies of transition metal complexes of sulfonamides.

Outliers in SAR and QSAR: 4. effects of allosteric protein–ligand interactions on the classical quantitative structure–activity relationships.

The liquid phase of 4,4'-trimethylenedipiperidine: a safe and greener dual-task agent for clean and facile synthesis of coumarin derivatives.

Iron-catalyzed intermolecular cross-dehydrogenative C(sp<sup>3</sup>)–H/C(sp)–H coupling of pyrimidine bearing 4-thiazolidinones with terminal alkynes.

Green and four-component cyclocondensation synthesis and in silico docking of new polyfunctionalized pyrrole derivatives as the potential anticholinesterase agents.

Green synthesis and investigation of antioxidant and antimicrobial activity of new schiff base of pyrimidoazepine derivatives: application of Fe<sub>3</sub>O<sub>4</sub>/CuO/ZnO@MWCNT MNCs as an efficient organometallic nanocatalyst.

Camphor nitroimine: a key building block in unusual transformations and its applications in the synthesis of bioactive compounds.