Works matching IS 13811991 AND DT 2023 AND VI 27 AND IP 5

Results: 26

Can machine learning 'transform' peptides/peptidomimetics into small molecules? A case study with ghrelin receptor ligands.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2239, doi. 10.1007/s11030-022-10555-w

By:

Liu, Wenjie;
Hopkins, Austin M.;
Yan, Peizhi;
Du, Shan;
Luyt, Leonard G.;
Li, Yifeng;
Hou, Jinqiang

Publication type:

Article

Structure-based drug design of potential inhibitors of FBXW8, the substrate recognition component of Cullin-RING ligase 7.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2257, doi. 10.1007/s11030-022-10554-x

By:

Zhang, Yingying;
Cui, Liuqing;
Chen, Wangji;
Belviso, Benny Danilo;
Yu, Bin;
Shen, Yunpeng

Publication type:

Article

Pharmacophore modeling, molecular docking, and molecular dynamics studies to identify new 5-HT<sub>2A</sub>R antagonists with the potential for design of new atypical antipsychotics.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2217, doi. 10.1007/s11030-022-10553-y

By:

Martins, Allana Faustino;
de Campos, Luana Janaína;
Conda-Sheridan, Martin;
de Melo, Eduardo Borges

Publication type:

Article

2,4-Dihydroxycinnamic acid as spike ACE2 inhibitor and apigenin as RdRp inhibitor in Nimbamritadi Panchatiktam Kashayam against COVID-19: an in silico and in vitro approach.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2353, doi. 10.1007/s11030-022-10552-z

By:

Murali, Maneesha;
Nair, Bhagyalakshmi;
Vishnu, V. R.;
Aneesh, T. P.;
Nath, Lekshmi R.

Publication type:

Article

In silico identification of 1,2,4-triazoles as potential Candida Albicans inhibitors using 3D-QSAR, molecular docking, molecular dynamics simulations, and ADMET profiling.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2111, doi. 10.1007/s11030-022-10546-x

By:

Bouamrane, Soukaina;
Khaldan, Ayoub;
Hajji, Halima;
El-mernissi, Reda;
Alaqarbeh, Marwa;
Alsakhen, Nada;
Maghat, Hamid;
Ajana, Mohammed Aziz;
Sbai, Abdelouahid;
Bouachrine, Mohammed;
Lakhlifi, Tahar

Publication type:

Article

Ethyl 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate in the smiles rearrangement reaction: straightforward synthesis of amino acid derived quinolin-2(1H)-one enamines.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2345, doi. 10.1007/s11030-022-10560-z

By:

Haghipour, Sirous;
Mehrdad, Morteza;
Hosseini, Samanesadat;
Moazzam, Ali;
Rad-Moghadam, Kourosh;
Mahdavi, Mohammad

Publication type:

Article

Machine learning prediction of empirical polarity using SMILES encoding of organic solvents.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2331, doi. 10.1007/s11030-022-10559-6

By:

Saini, Vaneet

Publication type:

Article

Identification of small molecules as potential inhibitors of interleukin 6: a multi-computational investigation.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2315, doi. 10.1007/s11030-022-10558-7

By:

Tran, Que-Huong;
Nguyen, Quoc-Thai;
Tran, Thi-Thuy Nga;
Tran, Thanh-Dao;
Le, Minh-Tri;
Trinh, Dieu-Thuong Thi;
Tran, Van-Thanh;
Tran, Viet-Hung;
Thai, Khac-Minh

Publication type:

Article

Virtual screening for potential discoidin domain receptor 1 (DDR1) inhibitors based on structural assessment.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2297, doi. 10.1007/s11030-022-10557-8

By:

Xie, Jiali;
Meng, Dan;
Li, Yihao;
Li, Ruoyu;
Deng, Ping

Publication type:

Article

Screening the possible anti-cancer constituents of Hibiscus rosa-sinensis flower to address mammalian target of rapamycin: an in silico molecular docking, HYDE scoring, dynamic studies, and pharmacokinetic prediction.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2273, doi. 10.1007/s11030-022-10556-9

By:

Rasul, Hezha O.;
Aziz, Bakhtyar K.;
Ghafour, Dlzar D.;
Kivrak, Arif

Publication type:

Article

In silico identification of potential inhibitors of vital monkeypox virus proteins from FDA approved drugs.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2169, doi. 10.1007/s11030-022-10550-1

By:

Sahoo, Ajaya Kumar;
Augusthian, Priya Dharshini;
Muralitharan, Ishwarya;
Vivek-Ananth, R. P.;
Kumar, Kishan;
Kumar, Gaurav;
Ranganathan, Geetha;
Samal, Areejit

Publication type:

Article

Enantiopure β-isocyano-boronic esters: synthesis and exploitation in isocyanide-based multicomponent reactions.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2161, doi. 10.1007/s11030-022-10549-8

By:

Manenti, Marco;
Gusmini, Simone;
Lo Presti, Leonardo;
Molteni, Giorgio;
Silvani, Alessandra

Publication type:

Article

Synthesis of new 3-acetyl-1,3,4-oxadiazolines combined with pyrimidines as antileishmanial and antiviral agents.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2147, doi. 10.1007/s11030-022-10548-9

By:

Lachhab, Saida;
El Mansouri, Az-eddine;
Mehdi, Ahmad;
Dennemont, Indira;
Neyts, Johan;
Jochmans, Dirk;
Andrei, Graciela;
Snoeck, Robert;
Sanghvi, Yogesh S.;
Ait Ali, Mustapha;
Loiseau, Philippe M.;
Lazrek, Hassan B.

Publication type:

Article

Synthesis, antiproliferative activity, and molecular modeling of novel 4-methylcoumarin derivatives and/or nitric oxide donor hybrids.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2133, doi. 10.1007/s11030-022-10547-w

By:

Mohamed, Malik Suliman;
Elsherief, Hany A. M.;
Hafez, Hani Mohamed;
Alsaidan, Omar Awad;
Alzarea, Samil I.;
AboulMagd, Asmaa M.

Publication type:

Article

Novel 1,2,4-triazoles derived from Ibuprofen: synthesis and in vitro evaluation of their mPGES-1 inhibitory and antiproliferative activity.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2185, doi. 10.1007/s11030-022-10551-0

By:

Bülbül, Bahadır;
Ding, Kai;
Zhan, Chang-Guo;
Çiftçi, Gamze;
Yelekçi, Kemal;
Gürboğa, Merve;
Özakpınar, Özlem Bingöl;
Aydemir, Esra;
Baybağ, Deniz;
Şahin, Fikrettin;
Kulabaş, Necla;
Helvacıoğlu, Sinem;
Charehsaz, Mohammad;
Tatar, Esra;
Özbey, Süheyla;
Küçükgüzel, İlkay

Publication type:

Article

Computational biophysics approach towards the discovery of multi-kinase blockers for the management of MAPK pathway dysregulation.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2093, doi. 10.1007/s11030-022-10545-y

By:

Thirunavukkarasu, Muthu Kumar;
Veerappapillai, Shanthi;
Karuppasamy, Ramanathan

Publication type:

Article

Application of phenacyl bromide analogs as a versatile organic intermediate for the synthesis of heterocyclic compounds via multicomponent reactions.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2399, doi. 10.1007/s11030-022-10544-z

By:

Javahershenas, Ramin

Publication type:

Article

Isoxazole carboxylic acid methyl ester-based urea and thiourea derivatives as promising antitubercular agents.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2037, doi. 10.1007/s11030-022-10543-0

By:

Sahoo, Santosh Kumar;
Ommi, Ojaswitha;
Maddipatla, Sarvan;
Singh, Priti;
Ahmad, Mohammad Naiyaz;
Kaul, Grace;
Nanduri, Srinivas;
Dasgupta, Arunava;
Chopra, Sidharth;
Yaddanapudi, Venkata Madhavi

Publication type:

Article

Synthesis, characterization and evaluation of prenylated chalcones ethers as promising antileishmanial compounds.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2073, doi. 10.1007/s11030-022-10542-1

By:

Hernández-Rivera, Jessica Lizbeth;
Espinoza-Hicks, José C.;
Chacón-Vargas, Karla F.;
Carrillo-Campos, Javier;
Sánchez-Torres, Luvia Enid;
Camacho-Dávila, Alejandro A.

Publication type:

Article

Identification of phytochemical as a dual inhibitor of PI3K and mTOR: a structure-based computational approach.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2015, doi. 10.1007/s11030-022-10541-2

By:

Kumar, B. Harish;
Manandhar, Suman;
Choudhary, Sneha Sunil;
Priya, Keerthi;
Gujaran, Tanvi V.;
Mehta, Chetan Hasmukh;
Nayak, Usha Yogendra;
Pai, K. Sreedhara Ranganath

Publication type:

Article

Pharmacophore-based virtual screening of ZINC database, molecular modeling and designing new derivatives as potential HDAC6 inhibitors.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2053, doi. 10.1007/s11030-022-10540-3

By:

Poonia, Priya;
Sharma, Monika;
Jha, Prakash;
Chopra, Madhu

Publication type:

Article

A consecutive synthesis of spiro[cyclopenta[b]pyrrole-5,2′-indene] derivatives via spirocyclization/annulation reactions.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2001, doi. 10.1007/s11030-022-10535-0

By:

Parhami, Azadeh;
Yavari, Issa;
Najafi, Gholam Reza

Publication type:

Article

Droperidol as a potential inhibitor of acyl-homoserine lactone synthase from A. baumannii: insights from virtual screening, MD simulations and MM/PBSA calculations.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 1979, doi. 10.1007/s11030-022-10533-2

By:

Jha, Rajat Kumar;
Singh, Ekampreet;
Khan, Rameez Jabeer;
Kumar, Ankit;
Jain, Monika;
Muthukumaran, Jayaraman;
Singh, Amit Kumar

Publication type:

Article

Gold-catalyzed carbocyclization and imidization of alkyne-tethered diazo compounds with nitrosoarenes for the synthesis of nitrones and naphthalene derivatives.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 1971, doi. 10.1007/s11030-022-10530-5

By:

Liu, Mengting;
Xie, Xiongda;
Bao, Ming;
Zhang, Zhijing;
Hu, Wenhao;
Qian, Yu;
Xu, Xinfang

Publication type:

Article

Application of the Ugi reaction for preparation of submicron capsules based on sugar beet pectin.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 1957, doi. 10.1007/s11030-022-10525-2

By:

Alqubelat, Rita S.;
Obiedallah, Manar M.;
Minin, Artem S.;
Lazzara, Giuseppe;
Mironov, Maxim A.

Publication type:

Article

1,3-Dipolar cycloaddition reactions of isatin-derived azomethine ylides for the synthesis of spirooxindole and indole-derived scaffolds: recent developments.

Published in:

Molecular Diversity, 2023, v. 27, n. 5, p. 2365, doi. 10.1007/s11030-022-10510-9

By:

Miankooshki, Fatemeh Rostami;
Bayat, Mohammad;
Nasri, Shima;
Samet, Narges Habibi

Publication type:

Article