Amcheslavsky A, Wood ML, Yeromin AV, Parker I, Freites JA, Tobias DJ, Cahalan MD (2015) Molecular biophysics of Orai store-operated Ca2+ channels. Biophys J 108(2):237–246
Article CAS PubMed PubMed Central Google Scholar
Bahadar N, Bahadar S, Sajid A, Wahid M, Ali G, Alghamdi A, Zada H, Khan T, Ullah S, Sun Q (2024) Epigallocatechin gallate and curcumin inhibit Bcl-2: a pharmacophore and docking based approach against cancer. BCR 26(1):114
Article CAS PubMed PubMed Central Google Scholar
Benkert P, Biasini M, Schwede T (2011) Toward the estimation of the absolute quality of individual protein structure models. J Bioinform 27(3):343–350
Berendsen HJ, Postma JV, Van Gunsteren WF, DiNola AR, Haak JR (1984) Molecular dynamics with coupling to an external bath. J Chem Phys 81(8):3684–3690
Biswal J, Jayaprakash P, Rayala SK, Venkatraman G, Rangaswamy R, Jeyaraman J (2021) Watermap and molecular dynamic simulation-guided discovery of potential PAK1 inhibitors using repurposing approaches. ACS Omega 6(41):26829–26845
Article CAS PubMed PubMed Central Google Scholar
Bouback TA, Pokhrel S, Albeshri A, Aljohani AM, Samad A, Alam R, Hossen MS, Al-Ghamdi K, Talukder ME, Ahammad F, Qadri I (2021) Pharmacophore-based virtual screening, quantum mechanics calculations, and molecular dynamics simulation approaches identified potential natural antiviral drug candidates against MERS-CoV S1-NTD. Molecules 26(16):4961
Article CAS PubMed PubMed Central Google Scholar
Filadi R, De Mario A, Audano M, Romani P, Pedretti S, Cardenas C, Dupont S, Mammucari C, Mitro N, Pizzo P (2023) Sustained IP3-linked Ca2+ signaling promotes progression of triple negative breast cancer cells by regulating fatty acid metabolism. Front Cell Dev Biol 11:1071037
Article PubMed PubMed Central Google Scholar
Gheidari D, Mehrdad M, Hoseini F (2024) Virtual screening, molecular docking, MD simulation studies, DFT calculations, ADMET, and drug likeness of Diaza-adamantane as potential MAPKERK inhibitors. Front Pharmacol 15:1360226
Article CAS PubMed PubMed Central Google Scholar
Gohlke H, Case DA (2004) Converging free energy estimates: MM-PB (GB) SA studies on the protein–protein complex Ras-Raf. J Comput Chem 25(2):238–250
Article CAS PubMed Google Scholar
Hammond ME, Hayes DF, Dowsett M, Allred DC, Hagerty KL, Badve S, Fitzgibbons PL, Francis G, Goldstein NS, Hayes M, Hicks DG (2010) American Society of Clinical Oncology/College of American Pathologists guideline recommendations for immunohistochemical testing of estrogen and progesterone receptors in breast cancer. J Clin Oncol 28(16):2784–2795
Article PubMed PubMed Central Google Scholar
Hou X, Pedi L, Diver MM, Long SB (2012) Crystal structure of the calcium release–activated calcium channel Orai. Science 338(6112):1308–1313
Article CAS PubMed PubMed Central Google Scholar
Jardin I, Lopez JJ, Sanchez-Collado J, Gomez LJ, Salido GM, Rosado JA (2022) Store-operated calcium entry and its implications in cancer stem cells. Cells 11(8):1332
Article CAS PubMed PubMed Central Google Scholar
Kang Q, Peng X, Li X, Hu D, Wen G, Wei Z, Yuan B (2021) Calcium channel protein ORAI1 mediates TGF-β induced epithelial-to-mesenchymal transition in colorectal cancer cells. Front Oncol 12(11):649476
Kathiresan N, Pandi S, Sahul TP, Subbaraj GK, Ganapathy P, Chandrashekar K, Kulanthaivel L (2024) Exploration and validation of lead molecules against yellow fever through high throughput virtual screening and molecular dynamics simulation. Lett Drug des Discov 21(8):1417–1428
Khamouli S, Rehman MT, Zegheb N, Hussain A, Khan MA (2024) Comprehensive in silico discovery of c-Src tyrosine kinase inhibitors in cancer treatment: a unified approach combining pharmacophore modeling, 3D QSAR, DFT, and molecular dynamics simulation. J King Saud Univ Sci 36(3):103076
Khan FI, Rehman MT, Sameena F, Hussain T, AlAjmi MF, Lai D, Khan MK (2022) Investigating the binding mechanism of topiramate with bovine serum albumin using spectroscopic and computational methods. J Mol Recognit 35(7):e2958
Article CAS PubMed Google Scholar
Kodakandla G, West SJ, Wang Q, Tewari R, Zhu MX, Akimzhanov AM, Boehning D (2022) Dynamic S-acylation of the ER-resident protein stromal interaction molecule 1 (STIM1) is required for store-operated Ca2+ entry. J Biol Chem. https://doi.org/10.1016/j.jbc.2022.102303
Article PubMed PubMed Central Google Scholar
Kodakandla G, Akimzhanov AM, Boehning D (2023) Regulatory mechanisms controlling store-operated calcium entry. Front Physiol 14:1330259
Article PubMed PubMed Central Google Scholar
Kumar V, Parate S, Danishuddin ZA, Singh P, Lee G, Jung TS, Lee KW, Ha MW (2022) 3D-QSAR-based pharmacophore modeling, virtual screening, and molecular dynamics simulations for the identification of spleen tyrosine kinase inhibitors. Front Cell Infect Microbiol 12:909111
Article CAS PubMed PubMed Central Google Scholar
Liang X, Zhang N, Pan H, Xie J, Han W (2021) Development of store-operated calcium entry-targeted compounds in cancer. Front Pharmacol 12:688244
Article CAS PubMed PubMed Central Google Scholar
Makigaki S, Ishida T (2020) Sequence alignment generation using intermediate sequence search for homology modeling. Comput Struct Biotechnol J 18:2043–2050
Article CAS PubMed PubMed Central Google Scholar
Mohamed GA, Abdallah HM, Sindi IA, Ibrahim SR, Alzain AA (2024) Unveiling the potential of phytochemicals to inhibit nuclear receptor binding SET domain protein 2 for cancer: Pharmacophore screening, molecular docking, ADME properties, and molecular dynamics simulation investigations. PLoS ONE 19(8):e0308913
Article CAS PubMed PubMed Central Google Scholar
Nagarajan H, Vetrivel U (2020) Microsecond scale sampling of Egr-1 conformational landscape to decipher the impact of its disorder regions on structure–function relationship. Mol Simul 46(16):1255–1264
Nagarajan H, Vetrivel U (2021) Membrane dynamics simulation and virtual screening reveals potential dual natural inhibitors of endothelin receptors for targeting glaucomatous condition. Life Sci 269:119082
Article CAS PubMed Google Scholar
Nedeljković M, Damjanović A (2019) Mechanisms of chemotherapy resistance in triple-negative breast cancer—how we can rise to the challenge. Cells. https://doi.org/10.3390/cells8090957
Article PubMed PubMed Central Google Scholar
Ovcaricek T, Frkovic SG, Matos E, Mozina B, Borstnar S (2011) Triple negative breast cancer—prognostic factors and survival. Radiol Oncol 45(1):46–52. https://doi.org/10.2478/v10019-010-0054-4
Pandi S, Kulanthaivel L, Subbaraj GK, Rajaram S, Subramanian S (2022) Screening of potential breast cancer inhibitors through molecular docking and molecular dynamics simulation. Biomed Res Int 1:3338549
Parrinello M, Rahman A (1981) Polymorphic transitions in single crystals: a new molecular dynamics method. J Appl Phys 52(12):7182–7190
Pattar SV, Adhoni SA, Kamanavalli CM, Kumbar SS (2020) In silico molecular docking studies and MM/GBSA analysis of coumarin-carbonodithioate hybrid derivatives divulge the anticancer potential against breast cancer. BJBAS 9(1):1–10. https://doi.org/10.1186/s43088-020-00059-7
Qu Y, Sun Y, Yang Z, Ding C (2022) Calcium ions signaling: targets for attack and utilization by viruses. Front Microbiol 13:889374. https://doi.org/10.3389/fmicb.2022.889374
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