Works matching IS 13811991 AND DT 2023 AND VI 27 AND IP 2

Results: 27

Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 959, doi. 10.1007/s11030-022-10489-3

By:

Gautam, Vertika;
Gaurav, Anand;
Masand, Neeraj;
Lee, Vannajan Sanghiran;
Patil, Vaishali M.

Publication type:

Article

Natural halloysite nanotubes as an efficient catalyst in strecker reaction: the synthesis of α-amino nitriles under solvent-free conditions.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 919, doi. 10.1007/s11030-022-10479-5

By:

Mousavi-Mashhadi, Seyed Ali;
Shiri, Ali

Publication type:

Article

Microwave-assisted synthesis, spectroscopic characterization, and biological evaluation of fused thieno[2,3-d]pyrimidines as potential anti-cancer agents targeting EGFRWT and EGFRT790M.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 901, doi. 10.1007/s11030-022-10477-7

By:

Aboelez, Moustafa O.;
Kamel, Moumen S.;
Belal, Amany;
El Badry Abdel-Aziz, Ahmed;
Abourehab, Mohammed A. S.;
Abdel-Ghany, H.;
A. El Hamd, Mohamed;
El-Remaily, Mahmoud Abd El Aleem Ali

Publication type:

Article

Antibacterial and antioxidant assay of novel heteroaryl-substituted methane derivatives synthesized via ceric ammonium nitrate (CAN) catalyzed one-pot green approach.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 889, doi. 10.1007/s11030-022-10461-1

By:

Verma, Monika;
Thakur, Ajay;
Kapil, Shikha;
Sharma, Renu;
Sharma, Ajay;
Bharti, Ruchi

Publication type:

Article

PTSA-catalyzed selective synthesis and antibacterial evaluation of 1,2-disubstituted benzimidazoles.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 873, doi. 10.1007/s11030-022-10460-2

By:

Fu, Jiaxu;
Yue, Yuandong;
Liu, Kejun;
Wang, Shuang;
Zhang, Yiliang;
Su, Qing;
Gu, Qiang;
Lin, Feng;
Zhang, Yumin

Publication type:

Article

Amentoflavone derivatives significantly act towards the main protease (3CLPRO/MPRO) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 857, doi. 10.1007/s11030-022-10459-9

By:

Dey, Dipta;
Hossain, Rajib;
Biswas, Partha;
Paul, Priyanka;
Islam, Md. Aminul;
Ema, Tanzila Ismail;
Gain, Bibhuti Kumar;
Hasan, Mohammad Mehedi;
Bibi, Shabana;
Islam, Muhammad Torequl;
Rahman, Md. Ataur;
Kim, Bonglee

Publication type:

Article

Synthesis of dihydrofuran-3-one and 9,10-phenanthrenequinone hybrid molecules and biological evaluation against colon cancer cells as selective Akt kinase inhibitors.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 845, doi. 10.1007/s11030-022-10458-w

By:

Huang, Jingjing;
Chen, Yufei;
Guo, Yinfeng;
Bao, Ming;
Hong, Kemiao;
Zhang, Yuanqing;
Hu, Wenhao;
Lei, Jinping;
Liu, Yongqiang;
Xu, Xinfang

Publication type:

Article

A diastereoselective three-component reaction for the assembly of succinimide and isatin hybrid molecules with potent anticancer activities.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 837, doi. 10.1007/s11030-022-10457-x

By:

Yuan, Haoxuan;
Guo, Yinfeng;
Zhang, Zhijing;
Sha, Hongkai;
He, Yicheng;
Xu, Xinfang;
Hu, Wenhao

Publication type:

Article

Aryl-n-hexanamide linked enaminones of usnic acid as promising antimicrobial agents.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 811, doi. 10.1007/s11030-022-10456-y

By:

Bangalore, Pavan Kumar;
Pedapati, Ravi Kumar;
Pranathi, Abburi Naga;
Batchu, Uma Rajeswari;
Misra, Sunil;
Estharala, Madhurekha;
Sriram, Dharmarajan;
Kantevari, Srinivas

Publication type:

Article

Mining therapeutic targets from the antibiotic-resistant Campylobacter coli and virtual screening of natural product inhibitors against its riboflavin synthase.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 793, doi. 10.1007/s11030-022-10455-z

By:

Jalal, Khurshid;
Khan, Kanwal;
Hayat, Ajmal;
Ahmad, Diyar;
Alotaibi, Ghallab;
Uddin, Reaz;
Mashraqi, Mutaib M.;
Alzamami, Ahmad;
Aurongzeb, Muhammad;
Basharat, Zarrin

Publication type:

Article

Syntheses, in vitro, and in silico studies of rhodanine-based schiff bases as potential α-amylase inhibitors and radicals (DPPH and ABTS) scavengers.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 767, doi. 10.1007/s11030-022-10454-0

By:

Egu, Samuel Attah;
Ali, Irfan;
Khan, Khalid Mohammed;
Chigurupati, Sridevi;
Qureshi, Urooj;
Salar, Uzma;
Taha, Muhammad;
Felemban, Shatha Ghazi;
Venugopal, Vijayan;
Ul-Haq, Zaheer

Publication type:

Article

Exploration of 4-aminopyrrolo[2,3-d]pyrimidine as antitubercular agents.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 753, doi. 10.1007/s11030-022-10453-1

By:

Jesumoroti, Omobolanle Janet;
Beteck, Richard M.;
Jordaan, Audrey;
Warner, Digby F.;
Legoabe, Lesetja J.

Publication type:

Article

High-throughput virtual screening of small-molecule inhibitors targeting immune cell checkpoints to discover new immunotherapeutics for human diseases.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 729, doi. 10.1007/s11030-022-10452-2

By:

Singh, Satyendra;
Kumar, Ketan;
Panda, Mamta;
Srivastava, Aryan;
Mishra, Amit;
Prajapati, Vijay Kumar

Publication type:

Article

Synthesis of fused polycyclic β-carboline derivatives using Ugi-4CR followed by cascade cyclization.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 951, doi. 10.1007/s11030-022-10451-3

By:

Kumar, Vipin;
Saxena, Anjali;
Patra, Ranjan;
Ray, Devalina;
Li, Hong-yu;
Saha, Biswajit

Publication type:

Article

Evaluation of xanthene-appended quinoline hybrids as potential leads against antimalarial drug targets.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 709, doi. 10.1007/s11030-022-10450-4

By:

Jesu Jaya Sudan, R.;
Lesitha Jeeva Kumari, J.;
Iniyavan, P.;
Sarveswari, S.;
Vijayakumar, V.

Publication type:

Article

Monoclonal antibody designed for SARS-nCoV-2 spike protein of receptor binding domain on antigenic targeted epitopes for inhibition to prevent viral entry.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 695, doi. 10.1007/s11030-022-10449-x

By:

Abduljaleel, Zainularifeen;
Shahzad, Naiyer;
Aziz, Syed A.;
Malik, Shaheer M.

Publication type:

Article

Synthesis, spectral analysis, DFT calculations, biological potential and molecular docking studies of indole appended pyrazolo-triazine.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 679, doi. 10.1007/s11030-022-10448-y

By:

Basavarajaiah, S. M.;
Nagesh, G. Y.;
Javeed, Mohammad;
Bhat, Rashmi;
Nethravathi, S.;
Basha, Jeelan N.;
Reddy, K. Ramakrishna;
Nisarga, C.;
Srinivas, Pooja

Publication type:

Article

Creation of targeted compound libraries based on 3D shape recognition.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 939, doi. 10.1007/s11030-022-10447-z

By:

Kyrylchuk, Andrii;
Kravets, Iryna;
Cherednichenko, Anton;
Tararina, Valentyna;
Kapeliukha, Anna;
Dudenko, Dmytro;
Protopopov, Mykola

Publication type:

Article

Efficient regioselective five-component synthesis of novel thiazolo[3,2-a]pyridine carbohydrazides and oxazolo[3,2-a]pyridine carbohydrazides.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 667, doi. 10.1007/s11030-022-10446-0

By:

Rouzban, Hadiseh;
Bayat, Mohammad;
Hosseini, Hajar

Publication type:

Article

External oxidant-free and transition metal-free synthesis of 5-amino-1,2,4-thiadiazoles as promising antibacterials against ESKAPE pathogen strains.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 651, doi. 10.1007/s11030-022-10445-1

By:

Shetnev, Anton;
Tarasenko, Marina;
Kotlyarova, Valentina;
Baykov, Sergey;
Geyl, Kirill;
Kasatkina, Svetlana;
Sibinčić, Nikolina;
Sharoyko, Vladimir;
Rogacheva, Elizaveta V.;
Kraeva, Liudmila A.

Publication type:

Article

Interactions between HIV protease inhibitor ritonavir and human DNA repair enzyme ALKBH2: a molecular dynamics simulation study.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 931, doi. 10.1007/s11030-022-10444-2

By:

Shaji, Unnikrishnan Paruthiyezhath;
Tuti, Nikhil;
Das, Susmita;
Anindya, Roy;
Mohan, Monisha

Publication type:

Article

Molecular dynamic simulations reveal anti-SARS-CoV-2 activity of mitocurcumin by potentially blocking innate immune evasion proteins NSP3 and NSP16.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 635, doi. 10.1007/s11030-022-10443-3

By:

Pal, Debojyoti;
Checker, Rahul;
Kutala, Vijay K.;
Sandur, Santosh K.

Publication type:

Article

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

Published in:

2023

By:

Kim, Ki Hwan

Publication type:

Correction Notice

Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validation.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 619, doi. 10.1007/s11030-022-10441-5

By:

Manhas, Ravi S.;
Tiwari, Harshita;
Noor, Mateen;
Ahmed, Ajaz;
Vishwakarma, Jyoti;
Tripathi, Raja B. M.;
Ramachandran, Ravishankar;
Madishetti, Sreedhar;
Mukherjee, Debaraj;
Nargotra, Amit;
Chaubey, Asha

Publication type:

Article

Design and synthesis of novel 2,2-dimethylchromene derivatives as potential antifungal agents.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 589, doi. 10.1007/s11030-022-10421-9

By:

Li, Yong;
Luo, Bilan;
Luo, Zhongfu;
Ma, Taigui;
Fan, Lingling;
Liu, Wenjing;
Fan, Judi;
Guo, Bing;
Xue, Wei;
Tang, Lei

Publication type:

Article

Design, synthesis and fungicidal evaluation of novel psoralen derivatives containing sulfonohydrazide or acylthiourea moiety.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 571, doi. 10.1007/s11030-022-10402-y

By:

Dong, Jingyue;
Li, Kun;
Hong, Zeyu;
Chen, Lei;
Tang, Liangfu;
Han, Lijun;
Chen, Lai;
Fan, Zhijin

Publication type:

Article

Repositioning of experimentally validated anti-breast cancer peptides to target FAK-PAX complex to halt the breast cancer progression: a biomolecular simulation approach.

Published in:

Molecular Diversity, 2023, v. 27, n. 2, p. 603, doi. 10.1007/s11030-022-10438-0

By:

Khan, Abbas;
Shan, Shengzhou;
Toor, Tayyba Fatima;
Suleman, Muhammad;
Wang, Yanjing;
Zhou, Jia;
Wei, Dong-Qing

Publication type:

Article

Works matching IS 13811991 AND DT 2023 AND VI 27 AND IP 2

Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system.

Natural halloysite nanotubes as an efficient catalyst in strecker reaction: the synthesis of α-amino nitriles under solvent-free conditions.

Microwave-assisted synthesis, spectroscopic characterization, and biological evaluation of fused thieno[2,3-d]pyrimidines as potential anti-cancer agents targeting EGFR<sup>WT</sup> and EGFR<sup>T790M</sup>.

Antibacterial and antioxidant assay of novel heteroaryl-substituted methane derivatives synthesized via ceric ammonium nitrate (CAN) catalyzed one-pot green approach.

PTSA-catalyzed selective synthesis and antibacterial evaluation of 1,2-disubstituted benzimidazoles.

Amentoflavone derivatives significantly act towards the main protease (3CL<sup>PRO</sup>/M<sup>PRO</sup>) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology.

Synthesis of dihydrofuran-3-one and 9,10-phenanthrenequinone hybrid molecules and biological evaluation against colon cancer cells as selective Akt kinase inhibitors.

A diastereoselective three-component reaction for the assembly of succinimide and isatin hybrid molecules with potent anticancer activities.

Aryl-n-hexanamide linked enaminones of usnic acid as promising antimicrobial agents.

Mining therapeutic targets from the antibiotic-resistant Campylobacter coli and virtual screening of natural product inhibitors against its riboflavin synthase.

Syntheses, in vitro, and in silico studies of rhodanine-based schiff bases as potential α-amylase inhibitors and radicals (DPPH and ABTS) scavengers.

Exploration of 4-aminopyrrolo[2,3-d]pyrimidine as antitubercular agents.

High-throughput virtual screening of small-molecule inhibitors targeting immune cell checkpoints to discover new immunotherapeutics for human diseases.

Synthesis of fused polycyclic β-carboline derivatives using Ugi-4CR followed by cascade cyclization.

Evaluation of xanthene-appended quinoline hybrids as potential leads against antimalarial drug targets.

Monoclonal antibody designed for SARS-nCoV-2 spike protein of receptor binding domain on antigenic targeted epitopes for inhibition to prevent viral entry.

Synthesis, spectral analysis, DFT calculations, biological potential and molecular docking studies of indole appended pyrazolo-triazine.

Creation of targeted compound libraries based on 3D shape recognition.

Efficient regioselective five-component synthesis of novel thiazolo[3,2-a]pyridine carbohydrazides and oxazolo[3,2-a]pyridine carbohydrazides.

External oxidant-free and transition metal-free synthesis of 5-amino-1,2,4-thiadiazoles as promising antibacterials against ESKAPE pathogen strains.

Interactions between HIV protease inhibitor ritonavir and human DNA repair enzyme ALKBH2: a molecular dynamics simulation study.

Molecular dynamic simulations reveal anti-SARS-CoV-2 activity of mitocurcumin by potentially blocking innate immune evasion proteins NSP3 and NSP16.

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

Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validation.

Design and synthesis of novel 2,2-dimethylchromene derivatives as potential antifungal agents.

Design, synthesis and fungicidal evaluation of novel psoralen derivatives containing sulfonohydrazide or acylthiourea moiety.

Repositioning of experimentally validated anti-breast cancer peptides to target FAK-PAX complex to halt the breast cancer progression: a biomolecular simulation approach.