Works matching IS 0920654X AND DT 2025 AND VI 39 AND IP 1

Results: 20

Theoretical investigation of AKT1 mutations in breast cancer: a computational approach to structural and functional insights.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00601-8

By:

Kamaraj, Balu;
C, George Priya Doss

Publication type:

Article

Decoding the multifunctional potential of ursolic acid: antioxidant, antiproliferative, molecular dynamics, and biodegradability evaluations of a mangrove-derived terpenoid.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00600-9

By:

Parthiban, Anaikutti;
Sachithanandam, Veeraragavan;
Lalitha, Perumal;
Adhikari, Priyanka;
Prakash, Santhiyagu;
Ramasubburayan, Ramasamy;
Dhillon, Deepika;
Muthukumaran, Jayaraman;
Vinithkumar, Nambali Valsalan;
Sridhar, Rengurajan;
Purvaja, Ramachandran

Publication type:

Article

OPTUNA optimization for predicting chemical respiratory toxicity using ML models.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00597-1

By:

Shehab, Eman;
Nayel, Hamada;
Taha, Mohamed

Publication type:

Article

Anticancer potential of novel benzothiazolyl piperidine-3-carboxamide derivatives as CDKs and VEGFR2 multi-target kinase inhibitors.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00599-z

By:

Afzal, Obaid;
Altharawi, Ali;
Alqahtani, Safar M.;
Alossaimi, Manal A.;
Aldakhil, Taibah;
Altamimi, Abdulmalik S. A.;
Alabbas, Alhumaidi;
Alamri, Mubarak A.

Publication type:

Article

Structure-based discovery of novel non-covalent small molecule inhibitors of USP30.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00596-2

By:

Anbazhagan, Padmanabhan;
Anantharajan, Jothi;
Fulwood, Justina;
Low, Choon Heng;
Baburajendran, Nithya;
Foo, Klement;
Xu, Weijun

Publication type:

Article

Rational molecular design of novel class-III peptidic antagonists to competitively disrupt human PPARδ self-binding peptide.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00594-4

By:

Peng, Yue;
Li, Zilong;
Zhang, Yunyi;
Ye, Haiyang;
Mei, Li;
Shang, Shuyong;
Zhou, Peng

Publication type:

Article

MiR-146/TNF-α/IL-6/osteocalcin crosstalk in anti-rheumatic potential of Galleria mellonella hemolymph from computational molecular modeling to in-vivo validation.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00595-3

By:

Ahmed, Sara M.;
Ali, Elham;
Ali, Amina R.;
Mohamed, Mona A.;
Abdelhafez, Hemmat Mansour;
Mashaal, Alya

Publication type:

Article

Deciphering the sequence-dependent unfolding pathways of an RNA pseudoknot with steered molecular dynamics.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00598-0

By:

Pandit, Akansha;
Srivastava, Shubham;
Kumar, Neeraj;
Sawant, Devesh M.

Publication type:

Article

Exploring the anti-diabetic potential of the Vigna sesquipedalis using in vitro, in vivo and computational models.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00591-7

By:

Ahmad, Hammad;
Khan, Ashraf Ullah;
Alam, Waqas;
Darwish, Hany W.;
Pirzada, Abdul Saboor;
Khan, Haroon

Publication type:

Article

Synthesis, TD-DFT calculations, molecular docking and ADME studies of new spiro-oxindole derivatives containing 5(4H)-oxazolone as anti-viral and anti-bacterial agents.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00593-5

By:

Madadi Mahani, N.;
Hamidian, H.;
Fozooni, S.;
Salajeghe, M.

Publication type:

Article

Convolidine as potent BACE1 inhibitor for Alzheimer's disease; in-silico coupled with in-vitro assessment.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00592-6

By:

Nadh, Anuroopa G.;
Kunhikrishnan, M. Jitha;
Ravi, Vishal;
Ramakrishnan, Krishnapriya;
Rehman, Niyas;
Adithya, Krishna S. B.;
Revikumar, Amjesh;
Sudhakaran, P. R.;
Raju, Rajesh

Publication type:

Article

From closed to open: three dynamic states of membrane-bound cytochrome P450 3A4.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00589-1

By:

Spanke, Vera A.;
Egger-Hoerschinger, Valentin J.;
Ruzsanyi, Veronika;
Liedl, Klaus R.

Publication type:

Article

Molecular docking, dynamics simulations, and in vivo studies of gallic acid in adenine-induced chronic kidney disease: targeting KIM-1 and NGAL.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00590-8

By:

Baro, Momita Rani;
Das, Manas;
Das, Leena;
Dutta, Aashis

Publication type:

Article

Multi-targeted benzylpiperidine–isatin hybrids: Design, synthesis, biological and in silico evaluation as monoamine oxidases and acetylcholinesterase inhibitors for neurodegenerative disease therapies.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00588-2

By:

Negi, Nikita;
Ayyannan, Senthil R.;
Tripathi, Rati K. P.

Publication type:

Article

Computational investigation to identify multi-targeted anti-hyperglycemic potential of substituted 2-Mercaptobenzimidazole derivatives and synthesis of new α-glucosidase inhibitors.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00587-3

By:

Waseem, Tanya;
Zargaham, Muhammad Kazim;
Ahmed, Madiha;
Rajput, Tausif Ahmed;
Amin, Adnan;
Nadeem, Humaira

Publication type:

Article

Discovering promising drug candidates for Parkinson's disease: integrating miRNA and DEG analysis with molecular dynamics and MMPBSA.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00586-4

By:

Ishtiaq, Bisma;
Paracha, Rehan Zafar;
Nisar, Maryum;
Ejaz, Saima;
Hussain, Zamir

Publication type:

Article

In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00585-5

By:

Obakachi, Vincent A.;
Nchiozem-Ngnitedem, Vaderament-A.;
Govender, Krishna K.;
Govender, Penny P.

Publication type:

Article

Elucidating allosteric signal disruption in PBP2a: impact of N146K/E150K mutations on ceftaroline resistance in methicillin-resistant Staphylococcus aureus.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00584-6

By:

Jiao, Fangfang;
Xu, Ran;
Luo, Qing;
Li, Xinkang;
Tong, Henry H. Y.;
Guo, Jingjing

Publication type:

Article

Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlays.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-024-00581-1

By:

Hönig, Sophia M. N.;
Gutermuth, Torben;
Ehrt, Christiane;
Lemmen, Christian;
Rarey, Matthias

Publication type:

Article

Promoter recognition specificity of Corynebacterium glutamicum stress response sigma factors σ<sup>D</sup> and σ<sup>H</sup> deciphered using computer modeling and point mutagenesis.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-024-00577-x

By:

Blumenstein, J.;
Dostálová, H.;
Rucká, L.;
Štěpánek, V.;
Busche, T.;
Kalinowski, J.;
Pátek, M.;
Barvík, I.

Publication type:

Article