Combining single-cell analysis and molecular docking techniques to construct a prognostic model for colon adenocarcinoma and uncovering inhibin subunit βb as a novel therapeutic target by Qinqing Wu, Qinqing Wu, Lu Ye, Yuwei Wu, Mengyu Zhao, Mengyu Zhao, Jiaxin Lu, Yanping Yu, Yanping Yu, Yixiao Niu, Yixiao Niu, Luxiao Zhang, Peijun Zuo, Peijun Zuo

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Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies. by Maram B Alhawarri, Mohammad G Al-Thiabat, Amit Dubey, Aisha Tufail, Katreen Banisalman, Ghazi A Al Jabal, Eman Alkasasbeh, Esra'a Ibrahim Al-Trad, Bilal Harieth Alrimawi

“…Molecular docking revealed that SG-A exhibited a stronger affinity for MLKL (-9.40 kcal/mol) compared to the co-crystallized ligand (-6.29 kcal/mol), while its affinity for RIPK1 (-6.37 kcal/mol) and RIPK3 (-7.01 kcal/mol) was lower. …”
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Potential of Co(II) and Cd(II) chelates of N′-(3-fluorobenzoyl)benzo[d]thiazole-2-carbohydrazide: Structural aspects, binding interactions, biological and molecular docking studies by K. Srilaxmi, B. Sireesha

“…Cytotoxicity of the compounds was performed for Hela and MCF cell lines by MTT assay. Molecular docking studies carried out using Auto Dock 4.2 program revealed HL and Co(II)-MFBBTCH docking at the minor groove, and Cd(II)-MFBBTCH was docked at the major groove with hydrogen bonding.…”
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Multi-stage structure-based virtual screening approach combining 3D pharmacophore, docking and molecular dynamic simulation towards the identification of potential selective PARP-1 inhibitors by Mahmoud A. El Hassab, Wagdy M. Eldehna, Ghaneya S. Hassan, Sahar M. Abou-Seri

“…The retrieved compounds were docked into the active site of PARP-1 where only 5 compounds MWGS-1-5 achieved a favorable docking score than the reference IV (-16.8 Kcal/mol). …”
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Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies by Maram B. Alhawarri, Mohammad G. Al-Thiabat, Amit Dubey, Aisha Tufail, Katreen Banisalman, Ghazi A. Al Jabal, Eman Alkasasbeh, Esra’a Ibrahim Al-Trad, Bilal Harieth Alrimawi

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Molecular investigation on active compounds in papaya leaves (Carica papaya Linn) as anti-malaria using network pharmacology, molecular docking, clustering-based analysis and molecular dynamics simulation by Arwansyah Arwansyah, Sitti Rahmawati, Siti Nuryanti, Yenni Yusuf, Hartono, Abdur Rahman Arif

“…To confirm Citroxanthin's binding site, re-docking simulations and k-means clustering analysis were conducted. …”
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5,7-Dihydroxyflavone acts on eNOS to achieve hypotensive effects in spontaneously hypertensive rats by Zi-Han Shen, Tongjie Ye, Baozhen Chen, Congchao Wan, Xiaolin Lu, Ting-Hsu Chen, Shuang Lin, Jia-Xin Ye, Liping Xie, Yaw-Syan Fu

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In silico approach in the development of structural analogues of resveratrol with improved distribution in the central nervous system by Mitrović Darko, Pavlović Nebojša

Subjects: “…molecular docking…”
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Chemical reactivity of alliin and its molecular interactions with the M proteasepro of SARS-CoV-2 by López-Orozco Wendolyne, Mendoza-Huizar Humberto Luis, Álvarez-Romero Giaan Arturo, Torres-Valencia Jesús Martín, Sanchez-Zavala Maricruz

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Characterization of the Interaction of a Novel Anticancer Molecule with PMMA, PCL, and PLGA Polymers via Computational Chemistry by Edwar D. Montenegro, Jamylle M. Nunes, Igor F. S. Ramos, Renata G. Almeida, Eufrânio N. da Silva Júnior, Márcia S. Rizzo, Edson C. da Silva-Filho, Alessandra B. Ribeiro, Heurison S. Silva, Marcília P. Costa

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Prediction of ADMET profile and anti-inflammatory potential of chamuangone by Sompot Jantarawong, Puripat Wathanaphanit, Pharkphoom Panichayupakaranant, Yutthana Pengjam

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In silico and in vitro evaluation of potential agonistic and antagonistic estrogenic and androgenic activities of pure cyanotoxins, microcystin-LR and cylindrospermopsin by Antonio Casas-Rodríguez, Antonio Cascajosa-Lira, María Puerto, Ana María Cameán, Angeles Jos

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Polyhydroxyalkanoates Biopolymer Production by Moderately Halophilic Paracoccus onubensis Strain E3: Extraction, Characterization and Synergistic Activity with Sorafenib Drug against Hepatocellular Carcinoma through Molecular Docking Approach by Hend A. Hamedo, Ahmed E.M. Shokr, Omnia T. Abd-Elsalam, Naglaa Elshafey

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<i>Tribulus terrestris</i> Fruit Extract: Bioactive Compounds, ADMET Analysis, and Molecular Docking with Penicillin-Binding Protein 2a Transpeptidase of Methicillin-Resistant <i>Staphylococcus epidermidis</i> by Khalid J. Alzahrani

“…Among seventeen compounds, eight have favorable pharmacokinetics and medicinal chemistry; however, on the basis of in silico high water solubility, high GI absorption, blood–brain barrier non-permeability, lack of toxicity, and potential drug-likeness, 1-ethylsulfanylmethyl-2,8,9-trioxa-5-aza-1-sila-bicyclo[3.3.3]undecane and phthalimide, N-(1-hydroxy-2-propyl), were processed for molecular docking. 1-ethylsulfanylmethyl-2,8,9-trioxa-5-aza-1-sila-bicyclo[3.3.3]undecane formed three hydrogen bonds with Ser-452, Thr-584, and Asn-454 residues of the PBP2a transpeptidase. …”
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Synthesis and Docking Studies of the Novel N-(2,2-Di(1H-pyrrol-2-yl)ethyl)adamantane-1-carboxamide, a Potential 11β-HSD1 Inhibitor by Salvador Gallardo-Alfonzo, Ana Lilia Ocampo-Néstor, Claudia Contreras-Celedón, Luis Chacón-García

“…The synthesis of the novel 1-adamantyl-(N-meso-dipyrrolylmethylene)-carboxamide is described, providing a three-step, two-pot reaction. Docking studies with 11β-HSD1 revealed favorable binding interactions with the enzyme.…”
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UHPLC-QTOF-MS/MS profiling, molecular networking, and molecular docking analysis of Gliricidia sepium (Jacq.) Kunth. ex.... by Aya A. Wafaey, Seham S. El-Hawary, Osama G. Mohamed, Sahar S. Abdelrahman, Alaa M. Ali, Ahmed A. El-Rashedy, Mohamed F. Abdelhameed, Farid N. Kirollos

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Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine by Ahmed M. Metwaly, Alaa Elwan, Abdul-Aziz M. M. El-Attar, Sara T. Al-Rashood, Ibrahim H. Eissa

“…Subsequently, molecular docking studies were carried out to examine the binding modes and energies. …”
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Deciphering the potential of plant metabolites as insecticides against melon fly (Zeugodacus cucurbitae): Exposing control alternatives to assure food security by Zinat Jahan Chowdhury, Anik Banik, Tanjin Barketullah Robin, Mohammed Rashed Chowdhury

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POTENSI ANDROGRAFOLID, DEOKSIANDROGRAFOLID, NEOANDROGRAFOLID SEBAGAI ANTIATEROSKLEROSIS PADA CASPASE-1: STUDI IN SILICO by Putu Yudha Ugrasena, Dyah Ratna Ayu Puspita Sari, Putu Ika Indah Indraswari

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In-Silico Evaluation of Binding Interaction and ADME Properties of Novel Pyrazoline and Pyrimidine Derivatives Targeting Cyclooxygenase-2 Enzyme by Sarmad Abbas Fadhil, Karima Fadhil Ali, Wesen Adel Mehde

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