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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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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dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors by Yasser Hayek-Orduz, Dorian Armando Acevedo-Castro, Dorian Armando Acevedo-Castro, Juan Sebastián Saldarriaga Escobar, Brandon Eli Ortiz-Domínguez, María Francisca Villegas-Torres, Paola A. Caicedo, Álvaro Barrera-Ocampo, Natalie Cortes, Edison H. Osorio, Andrés Fernando González Barrios

Subjects: “…docking…”
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Design, synthesis, structural characterization, in vitro anticancer activity, and in silico studies of some new hydroxylated and fluorinated-substituted hydrazone derivatives by Reşit Çakmak, Eyüp Başaran, Ömer Erdoğan, Suraj N. Mali, Semiha Köprü, Haya Yasin, Shailesh S. Gurav, Giray Topal

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Toxic effects of monocrotophos and glyphosate on the female reproductive organ and aromatase gene expression in climbing perch by Sujata Mohapatra, Rajesh Kumar, Jitendra Kumar Sundaray, Lakshman Sahoo, Mohd Ashraf Rather, Sangita Dixit, Vasam Manohar, Kiran Rasal, Sukanta K. Pradhan, C.S.K. Mishra, Dhananjaya Mishra, SriangaTilak Patnaik

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Crystallographic and computational characterization and in silico target fishing of six aromatic and aliphatic sulfonamide derivatives by Anh Van Nguyen, Anh Thi Ngoc Vu, Andrey N. Utenyshev, Valeriy Tkachev, Nadezhda Polyanskaya, Dmitriy Shchevnikov, Magrarita Vasil’eva, Hieu Tran-Trung, Xuan Ha Nguyen, Olga V. Kovalchukova

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Anti-allergic potentials of Ceriops decandra leaves in TDI-induced allergic mice: Comprehensive in-vivo and in-silico studies by Aishwarja Dey, Subarna Rani, Rabindra Nath Acharyya, Apurba Kumar Barman, Khondoker Shahin Ahmed, Nripendra Nath Biswas, Shrabanti Dev, Asish Kumar Das

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Synthesis and evaluation of nitrochromene derivatives as potential antileishmanial therapeutics through biological and computational studies by Niloofar Javid, Ali Asadipour, Ehsan Salarkia, Mohammad Amin Langarizadeh, Fatemeh Sharifi, Mohammad Mahdavi, Bagher Amirheidari, Aida Iraji, Hojjat Rezaiezadeh, Gholamreza Hassanpour, Yaghoub Pourshojaei

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Structural, CSD, Molecular Docking, Molecular Dynamics, and Hirshfeld Surface Analysis of a New Mesogen, Methyl-4-(5-(4-(octyloxy)phenyl)-1,2,4-oxadiazol-3-yl)benzoate by Pooja Mohandas, Abdul Ajees Abdul Salam, Thripthi Nagesh Shenoy, Srinivasulu Maddasani, Santanu Kumar Pal, Channabasaveshwar V. Yelamaggad

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In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)Mendeley Data by Mariyam Eema, Vasudeva Rao Avupati

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Molecular docking and dynamics studies to identify novel active compounds targeting potential breast cancer receptor proteins from an indigenous herb Euphorbia thymifolia Linn [version 3; peer review: 2 approved] by ShamaPrasada K, Reshma Kumarchandra, Vasavi Kumblekar, K Sreedhara Ranganath Pai, Suman Manandhar, Sharada Rai, Rajeshwari Shastry

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Exploring the antimicrobial and antioxidative potential of Leucas aspera (Willd.) link: Phytochemical screening, molecular docking, and HR-LC/MS profiling against SARS-CoV-2 protein 3CLPro, Spike and RDB by Thavasiaanatham Seenivasan Shalini, Ragothaman Prathiviraj, Poomalai Senthilraja

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Anticancer activity of Ilex khasiana, a rare and endemic species of holly in Northeast India, against murine lymphoma by Charles Lalnunfela, Pawi Bawitlung Lalthanpuii, Hmar Tlawmte Lalremsanga, Zothansiama, Chhaihlo Lalmuansangi, Mary Zosangzuali, Nachimuthu Senthil Kumar, Tochhawng Lalhriatpuii, Kholhring Lalchhandama

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Crotalaria madurensis flavonol glycosides’ antibacterial activity against Staphylococcus aureus by Hala Sh. Mohammed, Salwa A. Abu El Wafa, Mona H. Ibrahim, Rasha Mohammad Fathy, Noha A. Seif-Eldein

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Evaluation of phytochemical composition, antioxidant, cytotoxic and in silico studies of ethyl acetate fractions of Tristaniopsis merguensis leaves by Boima Situmeang, Respati Tri Swasono, Tri Joko Raharjo

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