Works matching IS 13811991 AND DT 2023 AND VI 27 AND IP 3

Results: 37

Quinolone: a versatile therapeutic compound class.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1501, doi. 10.1007/s11030-022-10581-8

By:

Dube, Phelelisiwe S.;
Legoabe, Lesetja J.;
Beteck, Richard M.

Publication type:

Article

Retraction Note: CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapy.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1529, doi. 10.1007/s11030-022-10521-6

By:

Rabie, Amgad M.

Publication type:

Article

Efficient Suzuki coupling over novel magnetic nanoparticle: Fe3O4/L-(+)-tartaric acid/Pd(0).

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1469, doi. 10.1007/s11030-022-10507-4

By:

Souri, Sajad Mohammadian;
Eidi, Esmaiel;
Kassaee, Mohamad Zaman

Publication type:

Article

Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1459, doi. 10.1007/s11030-022-10506-5

By:

Gaur, Anamika Singh;
John, Lijo;
Kumar, Nandan;
Vivek, M. Ram;
Nagamani, Selvaraman;
Mahanta, Hridoy Jyoti;
Sastry, G. Narahari

Publication type:

Article

The impact of counterions in biological activity: case study of antibacterial alkylguanidino ureas.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1489, doi. 10.1007/s11030-022-10505-6

By:

Ardino, Claudia;
Sannio, Filomena;
Pasero, Carolina;
Botta, Lorenzo;
Dreassi, Elena;
Docquier, Jean-Denis;
D'Agostino, Ilaria

Publication type:

Article

KOtBu-catalysed α-homoallylic alkylation of acyclic amides with 1-aryl-1,3-dienes.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1481, doi. 10.1007/s11030-022-10503-8

By:

Xiang, Yunfei;
Du, Ruisheng;
Wang, Shang;
Wu, Xiang;
Tang, Jie;
Yang, Fan;
Xing, Dong

Publication type:

Article

Molecular mechanism of Rhubarb in the treatment of non-small cell lung cancer based on network pharmacology and molecular docking technology.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1437, doi. 10.1007/s11030-022-10501-w

By:

Tan, Ye-Ru;
Lu, Yu

Publication type:

Article

Design and synthesis of novel quinazolinyl-bisspirooxindoles as potent anti-tubercular agents: an ultrasound-promoted methodology.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1427, doi. 10.1007/s11030-022-10500-x

By:

Allaka, Bhargava Sai;
Basavoju, Srinivas;
Madhu Rekha, Estharla;
Sriram, Dharmarajan;
Rama Krishna, Gamidi

Publication type:

Article

Validation of catalytic site residues of Ubiquitin Specific Protease 2 (USP2) by molecular dynamic simulation and novel kinetics assay for rational drug design.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1323, doi. 10.1007/s11030-022-10499-1

By:

Ullah, Shafi;
Junaid, Muhammad;
Liu, Yunqi;
Chen, Shiyao;
Zhao, Yaxue;
Wadood, Abdul

Publication type:

Article

Ultrasound-promoted convenient and ionic liquid [BMIM]BF4 assisted green synthesis of diversely functionalized pyrazolo quinoline core via one-pot multicomponent reaction, DFT study and pharmacological evaluation.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1409, doi. 10.1007/s11030-022-10498-2

By:

Chudasama, Dipakkumar D.;
Patel, Manan S.;
Parekh, Jaydeepkumar N.;
Patel, Harsh C.;
Rajput, Chetan V.;
Chikhaliya, Navin P.;
Ram, Kesur R.

Publication type:

Article

Efficient method for the synthesis of novel methyl 4-cinnolinecarboxylate.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1401, doi. 10.1007/s11030-022-10497-3

By:

Akbari, Ali;
Faryabi, Muhammad Saleh;
Tomar, Ravi

Publication type:

Article

Diastereo- and regioselective petasis aryl and allyl boration of ninhydrins towards synthesis of functionalized indene-diones and dihydrobenzoindeno-oxazin-ones.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1385, doi. 10.1007/s11030-022-10496-4

By:

Sengupta, Ayon;
Maity, Suvendu;
Saha, Pinaki;
Ghosh, Prasanta;
Rudra, Sonali;
Mukhopadhyay, Chhanda

Publication type:

Article

A novel approach for assessment of antitrypanosomal activity of sesquiterpene lactones through additive and non-additive molecular structure parameters.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1375, doi. 10.1007/s11030-022-10495-5

By:

Keshavarz, Mohammad Hossein;
Shirazi, Zeinab;
Sayehvand, Faezeh

Publication type:

Article

Identification of bicyclic compounds that act as dual inhibitors of Bcl-2 and Mcl-1.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1359, doi. 10.1007/s11030-022-10494-6

By:

Uthale, Abhay;
Anantram, Aarti;
Sulkshane, Prasad;
Degani, Mariam;
Teni, Tanuja

Publication type:

Article

Rational synthesis, anticancer activity, and molecular docking studies of novel benzofuran liked thiazole hybrids.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1345, doi. 10.1007/s11030-022-10493-7

By:

Hadiyal, Sanjay D.;
Lalpara, Jaydeep N.;
Dhaduk, Bhavin B.;
Joshi, H. S.

Publication type:

Article

Matrix factorization with denoising autoencoders for prediction of drug–target interactions.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1333, doi. 10.1007/s11030-022-10492-8

By:

Sajadi, Seyedeh Zahra;
Zare Chahooki, Mohammad Ali;
Tavakol, Maryam;
Gharaghani, Sajjad

Publication type:

Article

Natural flavonoids effectively block the CD81 receptor of hepatocytes and inhibit HCV infection: a computational drug development approach.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1309, doi. 10.1007/s11030-022-10491-9

By:

Dey, Dipta;
Biswas, Partha;
Paul, Priyanka;
Mahmud, Shafi;
Ema, Tanzila Ismail;
Khan, Arysha Alif;
Ahmed, Shahlaa Zernaz;
Hasan, Mohammad Mehedi;
Saikat, Abu Saim Mohammad;
Fatema, Babry;
Bibi, Shabana;
Rahman, Md. Ataur;
Kim, Bonglee

Publication type:

Article

Screening of potent STAT3-SH2 domain inhibitors from JAK/STAT compound library through molecular dynamics simulation.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1297, doi. 10.1007/s11030-022-10490-w

By:

Manoharan, Suryaa;
Balakrishnan, Ajithkumar;
Hemamalini, Vedagiri;
Perumal, Ekambaram

Publication type:

Article

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

Published in:

2023

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:

Correction Notice

Mono- and di-acylated imidazolidine-2-thione derivatives: synthesis, cytotoxicity evaluation and computational studies.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1285, doi. 10.1007/s11030-022-10487-5

By:

Scarsi, Anna;
Ponassi, Marco;
Brullo, Chiara;
Rosano, Camillo;
Spallarossa, Andrea

Publication type:

Article

A systematic computational study of acridine derivatives through conceptual density functional theory.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1271, doi. 10.1007/s11030-022-10486-6

By:

Ranjan, Prabhat;
Chakraborty, Brotati;
Chakraborty, Tanmoy

Publication type:

Article

Ligand-based in silico identification and biological evaluation of potential inhibitors of nicotinamide N-methyltransferase.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1255, doi. 10.1007/s11030-022-10485-7

By:

Kushavah, Unnati;
Panigrahi, Lalita;
Ahmed, Shakil;
Siddiqi, Mohammad Imran

Publication type:

Article

Design, synthesis, crystal structure, and in vitro antibacterial activities of sulfonamide derivatives bearing the 4-aminoquinazoline moiety.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1243, doi. 10.1007/s11030-022-10484-8

By:

Wan, Suran;
Wu, Nan;
Yan, Ya;
Yang, Yehui;
Tian, Guangmin;
An, Lian;
Bao, Xiaoping

Publication type:

Article

Convenient synthesis of benzothiazinoisoindol-11-ones and benzoindenothiazin-11-ones, and antimicrobial testing thereof.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1223, doi. 10.1007/s11030-022-10483-9

By:

Mor, Satbir;
Khatri, Mohini

Publication type:

Article

MD simulation-based screening approach identified tolvaptan as a potential inhibitor of Eg5.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1203, doi. 10.1007/s11030-022-10482-w

By:

Sebastian, Jomon;
Raghav, Darpan;
Rathinasamy, Krishnan

Publication type:

Article

Benzimidazole-linked pyrazolo[1,5-a]pyrimidine conjugates: synthesis and detail evaluation as potential anticancer agents.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1185, doi. 10.1007/s11030-022-10481-x

By:

Bagul, Chandrakant;
Rao, Garikapati Koteswara;
Veena, Immadi;
Kulkarni, Ravindra;
Tamboli, Jaki R.;
Akunuri, Ravikumar;
Shaik, Siddiq Pasha;
Pal-Bhadra, Manika;
Kamal, Ahmed

Publication type:

Article

Pathogenomic in silico approach identifies NSP-A and Fe-IIISBP as possible drug targets in Neisseria Meningitidis MC58 and development of pharmacophores as novel therapeutic candidates.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1163, doi. 10.1007/s11030-022-10480-y

By:

Joshi, Madhavi;
Purohit, Maitree;
Shah, Dhriti P.;
Patel, Devanshi;
Depani, Preksha;
Moryani, Premkumar;
Krishnakumar, Amee

Publication type:

Article

Discovery of potential mTOR inhibitors from Cichorium intybus to find new candidate drugs targeting the pathological protein related to the breast cancer: an integrated computational approach.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1141, doi. 10.1007/s11030-022-10475-9

By:

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

Publication type:

Article

Three-dimensional quantitative structural-activity relationship and molecular dynamics study of multivariate substituted 4-oxyquinazoline HDAC6 inhibitors.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1123, doi. 10.1007/s11030-022-10474-w

By:

Zhao, Linan;
Fu, Le;
Li, Guangping;
Yu, Yongxin;
Wang, Juan;
Liang, Haoran;
Shu, Mao;
Lin, Zhihua;
Wang, Yuanqiang

Publication type:

Article

Designing of potent anti-diabetic molecules by targeting SIK2 using computational approaches.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1101, doi. 10.1007/s11030-022-10470-0

By:

Jayaprakash, Prajisha;
Biswal, Jayashree;
Rangaswamy, Raghu;
Jeyakanthan, Jeyaraman

Publication type:

Article

In silico drug repurposing for coronavirus (COVID-19): screening known HCV drugs against the SARS-CoV-2 spike protein bound to angiotensin-converting enzyme 2 (ACE2) (6M0J).

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1087, doi. 10.1007/s11030-022-10469-7

By:

Kalamatianos, Konstantinos G.

Publication type:

Article

Targeting SARS-CoV-2 non-structural protein 13 via helicase-inhibitor-repurposing and non-structural protein 16 through pharmacophore-based screening.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1067, doi. 10.1007/s11030-022-10468-8

By:

Samdani, Md. Nazmus;
Morshed, Niaz;
Reza, Rumman;
Asaduzzaman, Muhammad;
Islam, Abul Bashar Mir Md. Khademul

Publication type:

Article

Identification of potential matrix metalloproteinase-2 inhibitors from natural products through advanced machine learning-based cheminformatics approaches.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1053, doi. 10.1007/s11030-022-10467-9

By:

Yang, Ruoqi;
Zhao, Guiping;
Cheng, Bin;
Yan, Bin

Publication type:

Article

Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1037, doi. 10.1007/s11030-022-10466-w

By:

Li, Rourou;
Tian, Yujia;
Yang, Zhenwu;
Ji, Yueshan;
Ding, Jiaqi;
Yan, Aixia

Publication type:

Article

Multi-channel GCN ensembled machine learning model for molecular aqueous solubility prediction on a clean dataset.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1023, doi. 10.1007/s11030-022-10465-x

By:

Deng, Chenglong;
Liang, Li;
Xing, Guomeng;
Hua, Yi;
Lu, Tao;
Zhang, Yanmin;
Chen, Yadong;
Liu, Haichun

Publication type:

Article

Design, synthesis and mechanism study of novel natural-derived isoquinoline derivatives as antifungal agents.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 1011, doi. 10.1007/s11030-022-10463-z

By:

Chen, Wei;
Zhang, Rui;
Chen, Yang;
Yu, Pingbing;
Lan, Yuxin;
Xu, Haojian;
Lei, Simin

Publication type:

Article

Designing of disruptor molecules to restrain the protein–protein interaction network of VANG1/SCRIB/NOS1AP using fragment-based drug discovery techniques.

Published in:

Molecular Diversity, 2023, v. 27, n. 3, p. 989, doi. 10.1007/s11030-022-10462-0

By:

Acharyya, Suchandra Roy;
Sen, Plaboni;
Kandasamy, Thirukumaran;
Ghosh, Siddhartha Sankar

Publication type:

Article

Works matching IS 13811991 AND DT 2023 AND VI 27 AND IP 3

Quinolone: a versatile therapeutic compound class.

Retraction Note: CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapy.

Efficient Suzuki coupling over novel magnetic nanoparticle: Fe<sub>3</sub>O<sub>4</sub>/L-(+)-tartaric acid/Pd(0).

Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite.

The impact of counterions in biological activity: case study of antibacterial alkylguanidino ureas.

KOtBu-catalysed α-homoallylic alkylation of acyclic amides with 1-aryl-1,3-dienes.

Molecular mechanism of Rhubarb in the treatment of non-small cell lung cancer based on network pharmacology and molecular docking technology.

Design and synthesis of novel quinazolinyl-bisspirooxindoles as potent anti-tubercular agents: an ultrasound-promoted methodology.

Validation of catalytic site residues of Ubiquitin Specific Protease 2 (USP2) by molecular dynamic simulation and novel kinetics assay for rational drug design.

Ultrasound-promoted convenient and ionic liquid [BMIM]BF<sub>4</sub> assisted green synthesis of diversely functionalized pyrazolo quinoline core via one-pot multicomponent reaction, DFT study and pharmacological evaluation.

Efficient method for the synthesis of novel methyl 4-cinnolinecarboxylate.

Diastereo- and regioselective petasis aryl and allyl boration of ninhydrins towards synthesis of functionalized indene-diones and dihydrobenzoindeno-oxazin-ones.

A novel approach for assessment of antitrypanosomal activity of sesquiterpene lactones through additive and non-additive molecular structure parameters.

Identification of bicyclic compounds that act as dual inhibitors of Bcl-2 and Mcl-1.

Rational synthesis, anticancer activity, and molecular docking studies of novel benzofuran liked thiazole hybrids.

Matrix factorization with denoising autoencoders for prediction of drug–target interactions.

Natural flavonoids effectively block the CD81 receptor of hepatocytes and inhibit HCV infection: a computational drug development approach.

Screening of potent STAT3-SH2 domain inhibitors from JAK/STAT compound library through molecular dynamics simulation.

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

Mono- and di-acylated imidazolidine-2-thione derivatives: synthesis, cytotoxicity evaluation and computational studies.

A systematic computational study of acridine derivatives through conceptual density functional theory.

Ligand-based in silico identification and biological evaluation of potential inhibitors of nicotinamide N-methyltransferase.

Design, synthesis, crystal structure, and in vitro antibacterial activities of sulfonamide derivatives bearing the 4-aminoquinazoline moiety.

Convenient synthesis of benzothiazinoisoindol-11-ones and benzoindenothiazin-11-ones, and antimicrobial testing thereof.

MD simulation-based screening approach identified tolvaptan as a potential inhibitor of Eg5.

Benzimidazole-linked pyrazolo[1,5-a]pyrimidine conjugates: synthesis and detail evaluation as potential anticancer agents.

Pathogenomic in silico approach identifies NSP-A and Fe-IIISBP as possible drug targets in Neisseria Meningitidis MC58 and development of pharmacophores as novel therapeutic candidates.

Discovery of potential mTOR inhibitors from Cichorium intybus to find new candidate drugs targeting the pathological protein related to the breast cancer: an integrated computational approach.

Three-dimensional quantitative structural-activity relationship and molecular dynamics study of multivariate substituted 4-oxyquinazoline HDAC6 inhibitors.

Designing of potent anti-diabetic molecules by targeting SIK2 using computational approaches.

In silico drug repurposing for coronavirus (COVID-19): screening known HCV drugs against the SARS-CoV-2 spike protein bound to angiotensin-converting enzyme 2 (ACE2) (6M0J).

Targeting SARS-CoV-2 non-structural protein 13 via helicase-inhibitor-repurposing and non-structural protein 16 through pharmacophore-based screening.

Identification of potential matrix metalloproteinase-2 inhibitors from natural products through advanced machine learning-based cheminformatics approaches.

Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods.

Multi-channel GCN ensembled machine learning model for molecular aqueous solubility prediction on a clean dataset.

Design, synthesis and mechanism study of novel natural-derived isoquinoline derivatives as antifungal agents.

Designing of disruptor molecules to restrain the protein–protein interaction network of VANG1/SCRIB/NOS1AP using fragment-based drug discovery techniques.