Results 201 to 210 of about 126,162 (305)

Docking simulation and ADMET prediction based investigation on the phytochemical constituents of Noni (<i>Morinda citrifolia</i>) fruit as a potential anticancer drug. [PDF]

In Silico Pharmacol, 2022
Chandran K, Shane DI, Zochedh A, Sultan AB, Kathiresan T.   +4 more
europepmc   +1 more source

Addressing Small Data Challenges in Biopharmaceutical Development and Manufacturing: A Mini Review of Multi‐Fidelity Techniques

Biotechnology and Bioengineering, EarlyView.
ABSTRACT The growing demand for biopharmaceutical products reflects their effectiveness in medical treatments. However, developing new biopharmaceuticals remains a major bottleneck, often taking up to a decade before market approval. Machine learning (ML) models have the potential to accelerate this process, but their success depends on access to large
Mohammad Golzarijalal, Uwe Aickelin, Ellen Otte   +2 more
wiley   +1 more source

Anti-proliferative effects of a polyherbal formulation on HL-60, HCT-116, and HeLa cell lines: a docking simulation and response surface design-aided study. [PDF]

Front Chem
Egbuna C, Patrick-Iwuanyanwu KC, Onyeike EN, Khan J, AlDosari S, Jahan S, Adedokun KA, Imodoye SO, Bello IO, Uche CZ, Noreen S, Ifemeje JC.   +11 more
europepmc   +1 more source

In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation. [PDF]

Chin J Integr Med, 2022
Hossain R, Sarkar C, Hassan SMH, Khan RA, Arman M, Ray P, Islam MT, Daştan SD, Sharifi-Rad J, Almarhoon ZM, Martorell M, Setzer WN, Calina D.   +12 more
europepmc   +1 more source

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015. [PDF]

, 2016
Abel, R, Achenbach, J, Adikwu, UM, Ain, QU, Al-Yamori, R, Alhalabi, Z, Aniceto, N, Ansideri, F, Baker, D, Balducci, A, Banting, L, Barilla, J, Barrett, I, Basu, D, Baumann, K, Bender, A, Bender, A, Bender, A, Berg, E, Bergström, F, Bermudez, M, Bietz, S, Bietz, S, Bodnarchuk, MS, Boeckler, FM, Boeckler, FM, Bojarski, AJ, Bojarski, AJ, Borbulevych, OY, Buchholz, M, Bulusu, KC, Bureau, R, Böckler, FM, Böttcher, S, Büttner, FM, Cao, Q, Cappel, D, Cheeseright, T, Clark, RD, Clark, T, Da Costa, FB, Dahlgren, M, De Graaf, C, Demuth, H-U, Dorfman, R, Dubrucq, K, Ecker, GF, Edman, K, Egelkraut-Holtus, M, Eid, S, Eigner-Pitto, V, Engel, J, Engkvist, O, Epple, M, Essex, JW, Evers, A, Exner, TE, Fan, T-P, Fechner, U, Finkelmann, AR, Firaha, DS, Firth, M, Fourches, D, Fraaije, JH, Frach, R, Frach, R, Fraczkiewicz, R, Freitas, A, Friedrich, N-O, Friesner, R, Fu, X, Fuchs, JE, Fulle, S, Furtado, F, Garg, P, Gervasio, FL, Ghafourian, T, Glen, R, Gracia, RS, Grebner, C, Guallar, V, Göller, AH, Günther, MB, Günther, S, Güssregen, S, Haensele, E, Heidrich, J, Heil, J, Hennig, S, Herrmann, G, Hessler, G, Hilbig, M, Himmler, H-J, Hoffgaard, F, Hogner, A, Hollóczki, O, Horinek, D, Hošek, P, Husch, T, Ibezim, A, Ihlenfeldt, WD, Ihlenfeldt, WD, Jardin, C, Judson, P, Jäger, C, Kalinowski, L, Kalliokoski, T, Kast, SM, Kast, SM, Kast, SM, Kibies, P, Kibies, P, Kirchmair, J, Kirchner, B, Kireeva, N, Klute, W, Koch, O, Koch, P, Kohlbacher, O, Kolb, P, Korth, M, Kos, A, Kramer, C, Krilov, G, Krotzky, T, Krotzky, T, Kuhn, H, Kuhn, MA, Kurczab, R, Kühne, R, Lange, A, Lange, A, Lanig, H, Laufer, S, Levine, Z, Li, X, Lifongo, LL, Lin, T, Lisurek, M, Lokajíček, MV, Mackey, M, Masek, BB, Mathea, M, Matter, H, Mbah, CJ, Mbaze, LM, McWilliams, L, Mervin, L, Mervin, LH, Mittal, S, Mohamad-Zobir, SZ, Montanari, F, Moser, D, Mrugalla, F, Mullen, R, Murray, DC, Nagy, S, Nahum, O, Naß, A, Nguyen, QD, Nogueira, MS, Ntie-Kang, F, Ntie-Kang, F, Ntie-Kang, F, Nwodo, NJ, Oliveira Santos, JS-D, Oliveira, TB, Omoto, K, Onlia, I, Ostroumov, D, Owen, RM, Panecka, J, Patel, H, Pervov, VS, Petrov, A, Pisaková, H, Pleik, S, Polokoff, M, Pongratz, T, Pretzel, J, Proschak, E, Pryde, DC, Pöhner, IA, Rarey, M, Rarey, M, Rarey, M, Rauh, D, Renner, G, Renner, G, Richmond, NJ, Rickmeyer, T, Rippmann, F, Ross, GA, Ruff, M, Rupp, B, Saladino, G, Saleh, N, Sandmann, A, Sandmann, A, Schall, C, Schmidt, D, Schmidt, TC, Schmidt, TJ, Schmidtke, P, Schneider, G, Schomburg, KT, Schram, J, Schulz, R, Schütter, C, Segler, MHS, Senderowitz, H, Shaikh, N, Shea, J-E, Sherman, W, Sievers-Engler, A, Simoben, CV, Simr, P, Sippl, W, Smith, S, Solovev, VP, Soltanshahi, F, Sommer, K, Sotriffer, CA, Spiwok, V, Stehle, T, Steinbrecher, TB, Steudle, A, Sticht, H, Strohfeldt, S, Sánchez-García, E, Tautermann, CS, Torda, AE, Torella, R, Truszkowski, A, Turk, S, Tyrchan, C, Tyrchan, C, Ulander, J, Ulander, J, Van den Broek, K, Van den Broek, K, Van Oeyen, A, Volkamer, A, Wade, RC, Waldman, M, Waller, MP, Wang, L, Warszycki, D, Weber, J, Wessjohann, L, Westerhoff, LM, Whitley, DC, Wieczorek, V, Wolber, G, Yosipof, A, Zdrazil, B, Zielesny, A, Zimmermann, MO, Zoufir, A, Śmieja, M   +259 more
core   +1 more source

Vitamins as potent cancer treatments through regulating the activity and expression of MMP‐2 and MMP‐9

Bulletin of the Korean Chemical Society, EarlyView.
Vitamins could regulate both MMP‐2 and MMP‐9 expression and activity through transcriptional and MAPK signaling pathway modulation. This study highlights the potential of vitamins as low‐toxicity therapeutic or adjunct agents for targeting MMP‐mediated cancer progression. Abstract Matrix metalloproteinases (MMP‐2 and MMP‐9) are key regulators of cancer
Yen Thi Nguyen, Eungchan Kim, Ha Vy Thi Vo, Song Ja Kim, Namdoo Kim, Hyuck Jin Lee   +5 more
wiley   +1 more source

Reply to Zarguan et al. Comment on "Budryn et al. Hydroxybenzoic Acids as Acetylcholinesterase Inhibitors: Calorimetric and Docking Simulation Studies. Nutrients 2022, 14, 2476". [PDF]

Nutrients, 2022
Grzelczyk J, Budryn G, Pérez-Sánchez H.   +2 more
europepmc   +1 more source

Targeting neutrophil extracellular traps in metabolic and immune niche: Nanomaterials for diabetes tissue regeneration

BMEMat, EarlyView.
The effects of NETs on regeneration of various diabetic tissues, and strategies targeting NETs for diabetes tissue regeneration. In the diabetic environment, NETs undergo complex metabolic and immune reprogramming, leading to dynamic changes in antibacterial and proinflammatory functions, and affecting regeneration of multiple systemic tissues.
Xinyi Jiang, Muxin Yue, Kai Mao, Boon Chin Heng, Noor Azlin Yahya, Yunsong Liu, Zheng Li   +6 more
wiley   +1 more source

In silico binding role of flavonoids as SARS-CoV-2 main protease (M^pro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS). [PDF]

Data Brief
Eema M, Avupati VR.
europepmc   +1 more source

Solvent‐Driven Conformational Landscapes of a Tetradentate Schiff Base Ligand and Its Metal Complexes: A Genetic Algorithm–Guided VCD Investigation

Chemistry – A European Journal, EarlyView.
Solvent effects: vibrational circular dichroism (VCD) revealed pronounced solvent‐induced conformational shifts for a tetradentate salen ligand in CDCl3, a solvent generally considered benign. Contrary to the DFT prediction of a single dominant conformer family, quantum cluster growth together with the genetic algorithm guided VCD analysis uncovered ...
Amanda Nhi Tran, Mutasem Alshalalfeh, Colton D. Carlson, Andra Aniţa Radu, Vlad Ţeposu, Joseph Cheramy, Lili Zeng, Hui Zhang, Valentin Paul Nicu, Yunjie Xu   +9 more
wiley   +1 more source