Docking to Explicate Interface between Plant-Originated Inhibitors and E6 Oncogenic Protein of Highly Threatening Human Papillomavirus 18 by Satish Kumar, Lingaraja Jena, Maheswata Sahoo, Mrunmayi Kakde, Sangeeta Daf, Ashok K. Varma

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The properties of fluorine-doped graphene-based intermediate band solar cell materials by Lingyun Sun

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Spectroscopic (FT-IR and FT-Raman) and quantum chemical study on monomer and dimer of benznidazole from DFT and molecular docking approaches by Tirth Raj Paneru, Manoj Kumar Chaudhary, Poonam Tandon, Bhawani Datt Joshi, Beatriz Pinheiro Bezerra, Alejandro Pedro Ayala

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Virtual screening and molecular docking of Indonesian phytoconstituents as potential inhibitors of peroxisome proliferator-activated receptor gamma in polycystic ovary syndrome by Tunjungseto Arif, Iffatunnisa Fakhriyah, Pratiwi Intan Winta, Alif Azzam Muhyiddin Afrizal, Ahsan Fadhil, Santoso Budi

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Evaluation of hesperidin as a potential larvicide against Culex pipiens with computational prediction of its mode of action via molecular docking by Abdullah Haikal, Mahmoud Kamal, Eslam M. Hosni, Yhiya Amen

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Evaluation of Biophysical Interaction between Newly Synthesized Pyrazoline Pyridazine Derivative and Bovine Serum Albumin by Spectroscopic and Molecular Docking Studies by Abdulrahman A. Al-Mehizia, Ahmed H. Bakheit, Seema Zargar, Mashooq A. Bhat, Majid Mohammed Asmari, Tanveer A. Wani

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Identification and Validation of B‑Cell Epitopes on the VP1 Protein of Parvovirus B19 through Molecular Docking and Dynamics Simulation by Reuben Kuruvilla Thomas, Ambritha Balasundaram, Gracy Fathima, Sathish Sankar, Dicky John Davis G, Mageshbabu Ramamoorthy, Nithiyanandan Saravanan, Swati Kumari, Sudhabharathi Reju, Ramya Barani, Sribal Selvarajan, Krishnasamy Kaveri, John Fletcher, Jason T. Blackard, George Priya Doss C, Padma Srikanth

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Structure-activity relationship and in silico docking analysis of dicarboximide fungicides on 17β-hydroxysteroid dehydrogenase 1 of human, rat, and pig by Huiqian Chen, Sailing Chen, Yunbing Tang, Yingfen Ying, Shaowei Wang, Yang Zhu, Yiyan Wang, Ren-shan Ge, Ping Duan

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Prediction of drug-drug plasma protein binding interactions of resveratrol in combination with celecoxib and leflunomide by molecular docking combined with an ultrafiltration techn... by Zhou Peng, Hua Fang

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Exploring Substituted Tetrazoloquinazoline: Biological Activities, Molecular Docking Analysis, and Anti-Breast Cancer MCF7/HER2 Effects by Neni Frimayanti, Ihsan Ikhtiarudin, Rahma Dona, Rahul Oktarizal, Aprilia Cindy Nurfatimah

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Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology by James H. Zothantluanga, Dipak Chetia, Yasangam Umbon, T. C. Lalhriatpuii, Dhritiman Roy, Nidahun Lamare, Salem Lalvenhimi

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Biosynthesis and activity of Zn-MnO nanocomposite in vitro with molecular docking studies against multidrug resistance bacteria and inflammatory activators by Samy Selim, Tarek M. Abdelghany, Mohammed S. Almuhayawi, Mohammed K. Nagshabandi, Muyassar K. Tarabulsi, Mohammed Yagoub Mohammed Elamir, Asmaa A. Alharbi, Soad K. Al Jaouni

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Molecular docking of ferulic acid, bakuchiol and niazirin on peroxisome proliferator-activated receptor gamma (PPAR-γ) as anti-diabetic agents by Anjar Hermadi Saputro, Riri Fauziyya, Sarmoko, Iwan Syahjoko Saputra

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Exploration of Potent Human α-Glucosidase Inhibitors Using In Silico Approaches: Molecular Docking, DFT, Molecular Dynamics Simulations, and MMPBSA by Jyoti Bashyal, Bimal Kumar Raut, Siddha Raj Upadhyaya, Kabita Sharma, Niranjan Parajuli

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Synthesis and Evaluation of Cytotoxicity and Molecular Docking of New Symmetrical Macroacyclic Schiff Base Ligands and Their Ni(II) and Zn(II) Complexes by Hassan Keypour, Mohammad Taher Rezaei, Saadat Hajari, Mahdi Jamshidi, Seyed Hamed Moazzami Farida

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Synthesis, Molecular Docking Studies, and Antifungal Activity Evaluation of New Benzimidazole-Triazoles as Potential Lanosterol 14α-Demethylase Inhibitors by Nafiz Öncü Can, Ulviye Acar Çevik, Begüm Nurpelin Sağlık, Serkan Levent, Büşra Korkut, Yusuf Özkay, Zafer Asım Kaplancıklı, Ali Savaş Koparal

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Identification of potential COVID-19 main protease inhibitors using structure-based pharmacophore approach, molecular docking and repurposing studies by Daoud Safa, Alabed Shada J., Dahabiyeh Lina A.

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Binding Mode Investigation of Polyphenols from Scrophularia Targeting Human Aldose Reductase Using Molecular Docking and Molecular Dynamics Simulations by Abinaya Manivannan, Prabhakaran Soundararajan, Yoo Gyeong Park, Sugunadevi Sakkiah, Byoung Ryong Jeong

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Synthesis, Biological Properties, In Silico ADME, Molecular Docking Studies, and FMO Analysis of Chalcone Derivatives as Promising Antioxidant and Antimicrobial Agents by Rashedul Ahsan, Sumi Paul, Mohammad Sayed Alam, A. F. M. Motiur Rahman

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Mechanism of salvianolic phenolic acids and hawthorn triterpenic acids combination in intervening atherosclerosis: network pharmacology, molecular docking, and experimental validat... by Qu Zhai, Shixi Shang, Zihan Zhang, Lihua Sun, Ying Huang, Shuyi Feng, Qian Wu, Haifeng Cui, Xiaolu Shi

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