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Original Artikel |
Datum |
Titel |
Autoren Max. 6 Autoren |
| 1 |
[GO] |
2024―Apr―13 |
Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes |
Swah Mohd. Nashre-ul-Islam, Kamala Kanta Borah, Füreya Elif Öztürkkan, Pravin A. Dhakite, Muhammad Asam Raza, Diego M. Gil |
| 2 |
[GO] |
2023―Mai―11 |
A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations |
Roqaya Albarakati, Ohoud Al-Qurashi, Zaki Safi, Nuha Wazzan |
| 3 |
[GO] |
2023―Mrz―08 |
Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads |
Siyun Yang, Supratik Kar |
| 4 |
[GO] |
2023―Jan―27 |
Graphene oxide and flavonoids as potential inhibitors of the spike protein of SARS-CoV-2 variants and interaction between ligands: a parallel study of molecular docking and DFT |
Júlia Vaz Schultz, Mariana Zancan Tonel, Mirkos Ortiz Martins, Solange Binotto Fagan |
| 5 |
[GO] |
2023―Jan―25 |
Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach |
Naveen Dhingra, Ravindra Bhardwaj, Uma Bhardwaj, Kapish Kapoor |
| 6 |
[GO] |
2022―Dez―17 |
Identification of multi-targeting natural antiviral peptides to impede SARS-CoV-2 infection |
Satyendra Singh, Priya Chauhan, Vinita Sharma, Abhishek Rao, Bajarang Vasant Kumbhar, Vijay Kumar Prajapati |
| 7 |
[GO] |
2022―Nov―25 |
Identification of FDA-approved drugs against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) through computational virtual screening |
Dhananjay Jade, Areej Alzahrani, William Critchley, Sreenivasan Ponnambalam, Michael A. Harrison |
| 8 |
[GO] |
2022―Nov―24 |
Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations |
Meet Parmar, Ritik Thumar, Bhumi Patel, Mohd Athar, Prakash C. Jha, Dhaval Patel |
| 9 |
[GO] |
2022―Okt―27 |
In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins |
Tatyana M. Burkhanova, Alena I. Krysantieva, Maria G. Babashkina, Irina A. Konyaeva, Lyudmila N. Monina, Anastasiya N. Goncharenko, Damir A. Safin |
| 10 |
[GO] |
2022―Okt―26 |
Insight into designing of 2-pyridone derivatives for COVID-19 drug discovery - A computational study |
Joseph George Samuel, Beutline Malgija, Cheriyan Ebenezer, Rajadurai Vijay Solomon |
| 11 |
[GO] |
2022―Okt―17 |
Targeting COVID-19 pandemic: in silico evaluation of 2-hydroxy-1, 2-diphenylethanone N(4)-methyl-N(4)-phenylthiosemicarbazone as a potential inhibitor of SARS-CoV-2 |
Rajan Jeevana, Abu Pilakkaveettil Kavitha, Thoppilan G. Abi, Pookkottu K. Sajith, Jibin K. Varughese, Kuttamath Kunniyur Aravindakshan |
| 12 |
[GO] |
2022―Okt―01 |
An integrated computational approach towards the screening of active plant metabolites as potential inhibitors of SARS-CoV-2: an overview |
Susankar Kushari, Iswar Hazarika, Damiki Laloo, Suman Kumar, Jun Moni Kalita, Himangshu Sarma |
| 13 |
[GO] |
2022―Sep―20 |
Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant using computational approaches |
Meet Parmar, Ritik Thumar, Jigar Sheth, Dhaval Patel |
| 14 |
[GO] |
2022―Sep―14 |
Consensus docking and MM-PBSA computations identify putative furin protease inhibitors for developing potential therapeutics against COVID-19 |
Bismark Dankwa, Emmanuel Broni, Kweku S. Enninful, Samuel K. Kwofie, Michael D. Wilson |
| 15 |
[GO] |
2022―Sep―10 |
In silico studies of Mpro and PLpro from SARS-CoV-2 and a new class of cephalosporin drugs containing 1,2,4-thiadiazole |
Cássia Pereira Delgado, João Batista Teixeira Rocha, Laura Orian, Marco Bortoli, Pablo Andrei Nogara |
| 16 |
[GO] |
2022―Sep―08 |
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory |
Dimple Kumari, Prabhat Ranjan, Tanmoy Chakraborty |
| 17 |
[GO] |
2022―Sep―03 |
Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2 |
Anshika Gupta, Shweta Singh Chauhan, Anamika Singh Gaur, Ramakrishnan Parthasarathi |
| 18 |
[GO] |
2022―Aug―31 |
Correction to: Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2 |
Vidya Niranjan, Anagha Shamsundar Setlur, Chandrashekar Karunakaran, Akshay Uttarkar, Kalavathi Murugan Kumar, Sinosh Skariyachan |
| 19 |
[GO] |
2022―Aug―25 |
Phytovid19: a compilation of phytochemicals research in coronavirus |
Anasuya Bhargav, Pratibha Chaurasia, Rohit Kumar, Srinivasan Ramachandran |
| 20 |
[GO] |
2022―Aug―24 |
Fragment-based design of SARS-CoV-2 Mpro inhibitors |
Divya M. Teli, Bansari Patel, Mahesh T. Chhabria |
| 21 |
[GO] |
2022―Aug―04 |
Molecular dynamic simulation suggests stronger interaction of Omicron-spike with ACE2 than wild but weaker than Delta SARS-CoV-2 can be blocked by engineered S1-RBD fraction |
Dipannita Santra, Smarajit Maiti |
| 22 |
[GO] |
2022―Aug―03 |
Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2 |
Vidya Niranjan, Anagha Shamsundar Setlur, Chandrashekar Karunakaran, Akshay Uttarkar, Kalavathi Murugan Kumar, Sinosh Skariyachan |
| 23 |
[GO] |
2022―Aug―01 |
Natural inhibitors for severe acute respiratory syndrome coronavirus 2 main protease from Moringa oleifera, Aloe vera, and Nyctanthes arbor-tristis: molecular docking and ab initio fragment molecular orbital calculations |
Divya Shaji, Ryo Suzuki, Shohei Yamamoto, Daisuke Orihashi, Noriyuki Kurita |
| 24 |
[GO] |
2022―Jul―26 |
Identification of SARS-CoV-2 inhibitors through phylogenetics and drug repurposing |
Anamika Mishra, Viswajit Mulpuru, Nidhi Mishra |
| 25 |
[GO] |
2022―Jul―12 |
Tuberculosis and HIV responses threatened by nCOVID-19: A situation prompting an in silico investigation of reported MbtA inhibitors for combined inhibition of SARS-CoV-2 and HIV-TB co-infection |
Gourav Rakshit, Venkatesan Jayaprakash |
| 26 |
[GO] |
2022―Jul―07 |
Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CLpro enzyme for COVID-19 therapy: a computer-aided drug design approach |
Ossama Daoui, Souad Elkhattabi, Samir Chtita |
| 27 |
[GO] |
2022―Jul―06 |
In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions |
Aso Hameed Hasan, Narmin Hamaamin Hussen, Sonam Shakya, Joazaizulfazli Jamalis, Mohammad Rizki Fadhil Pratama, Subhash Chander, Harsha Kharkwal, Sankaranarayanan Murugesan |
| 28 |
[GO] |
2022―Jul―06 |
SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors |
Adriana Santos Costa, João Paulo Ataide Martins, Eduardo Borges de Melo |
| 29 |
[GO] |
2022―Jul―05 |
Exploration of chalcones as 3-chymotrypsin-like protease (3CLpro) inhibitors of SARS-CoV-2 using computational approaches |
Thua-Phong Lam, Dac-Nhan Nguyen, Tan Thanh Mai, Thanh-Dao Tran, Minh-Tri Le, Phuong Nguyen Hoai Huynh, Duc-Tuan Nguyen, Viet-Hung Tran, Dieu-Thuong Thi Trinh, Phuong Truong, Cam-Van T. Vo, Khac-Minh Thai |
| 30 |
[GO] |
2022―Jul―04 |
Fragment-based inhibitor design for SARS-CoV2 main protease |
Priyanka Andola, Jishu Pagag, Durgam Laxman, Lalitha Guruprasad |
| 31 |
[GO] |
2022―Jul―01 |
Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research |
Kunal Roy |
| 32 |
[GO] |
2022―Jun―27 |
Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics |
Ahmed O. Mohammed, Mazin I. Abo-Idrees, Alaa A. Makki, Walaa Ibraheem, Abdulrahim A. Alzain |
| 33 |
[GO] |
2022―Jun―21 |
Identification, virtual screening and molecular dynamic analysis of novel TMPRSS2 inhibitors from natural compound database as potential entry-blocking agents in SARS-CoV-2 therapy |
Suman Manandhar, K Sreedhara Ranganath Pai, Praveen Thaggikuppe Krishnamurthy, Ammu V. V. V. Ravi Kiran, Garikapati Kusuma Kumari |
| 34 |
[GO] |
2022―Jun―13 |
Phytochemicals as potential inhibitors for COVID-19 revealed by molecular docking, molecular dynamic simulation and DFT studies |
Vinduja Puthanveedu, Karuvanthodi Muraleedharan |
| 35 |
[GO] |
2022―Jun―02 |
Towards the discovery of potential RdRp inhibitors for the treatment of COVID-19: structure guided virtual screening, computational ADME and molecular dynamics study |
Aftab Alam, Gopal Prasad Agrawal, Shamshir Khan, Habibullah Khalilullah, Muhammed Khalid Saifullah, Mohammed Faiz Arshad |
| 36 |
[GO] |
2022―Mai―27 |
Integrated computational approach towards repurposing of antimalarial drug against SARS-CoV-2 main protease |
Neelutpal Gogoi, Purvita Chowdhury, Ashis Kumar Goswami, Aparoop Das, Dipak Chetia, Bhaskarjyoti Gogoi |
| 37 |
[GO] |
2022―Mai―11 |
Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease |
Yufei Feng, Xiaoning Cheng, Shuilong Wu, Konda Mani Saravanan, Wenxin Liu |
| 38 |
[GO] |
2022―Mai―10 |
Antiviral phytocompounds “ellagic acid” and “(+)-sesamin” of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction |
Abd. Kakhar Umar, James H. Zothantluanga, Keerthic Aswin, Saipul Maulana, Muhammad Sulaiman Zubair, H. Lalhlenmawia, Mithun Rudrapal, Dipak Chetia |
| 39 |
[GO] |
2022―Apr―29 |
In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment |
Samir Chtita, Romuald Tematio Fouedjou, Salah Belaidi, Loris Alvine Djoumbissie, Mebarka Ouassaf, Faizan Abul Qais, Mohamed Bakhouch, Mohammed Efendi, Tugba Taskin Tok, Mohammed Bouachrine, Tahar Lakhlifi |
| 40 |
[GO] |
2022―Apr―28 |
In silico bioprospecting of taraxerol as a main protease inhibitor of SARS-CoV-2 to develop therapy against COVID-19 |
Somdutt Mujwar, Ranjit K. Harwansh |
| 41 |
[GO] |
2022―Apr―08 |
Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study |
Jignesh Prajapati, Rohit Patel, Priyashi Rao, Meenu Saraf, Rakesh Rawal, Dweipayan Goswami |
| 42 |
[GO] |
2022―Mrz―23 |
Identification of novel TMPRSS2 inhibitors against SARS-CoV-2 infection: a structure-based virtual screening and molecular dynamics study |
Suman Manandhar, K. Sreedhara Ranganath Pai, Praveen T. Krishnamurthy, Ammu V. V. V. Ravi Kiran, Garikapati Kusuma Kumari |
| 43 |
[GO] |
2022―Feb―07 |
Assessment of activity of chalcone compounds as inhibitors of 3-chymotrypsin like protease (3CLPro) of SARS-CoV-2: in silico study |
Shalini Mathpal, Tushar Joshi, Priyanka Sharma, Veena Pande, Subhash Chandra |
| 44 |
[GO] |
2021―Mai―25 |
Our science and the Covid-19 pandemic-Katalin Karikó’s research idea and her perseverance |
Istvan Hargittai, Magdolna Hargittai |
| 45 |
[GO] |
2021―Apr―12 |
The binding mechanism of ivermectin and levosalbutamol with spike protein of SARS-CoV-2 |
Joyanta Kumar Saha, Md. Jahir Raihan |
| 46 |
[GO] |
2021―Jan―08 |
Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study |
H. R. Abd El-Mageed, Doaa A. Abdelrheem, Shimaa A. Ahmed, Aziz A. Rahman, Khaled N. M. Elsayed, Sayed A. Ahmed, Ashraf A. EL-Bassuony, Hussein S. Mohamed |
| 47 |
[GO] |
2020―Okt―22 |
Discovery of small molecule PLpro inhibitor against COVID-19 using structure-based virtual screening, molecular dynamics simulation, and molecular mechanics/Generalized Born surface area (MM/GBSA) calculation |
Jie Pang, Shan Gao, Zengxian Sun, Guangsheng Yang |
| 48 |
[GO] |
2020―Aug―11 |
Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-19 |
Rashi Jain, Somdutt Mujwar |
| 49 |
[GO] |
2020―Jul―23 |
Destabilizing the structural integrity of COVID-19 by caulerpin and its derivatives along with some antiviral drugs: An in silico approaches for a combination therapy |
Shimaa A. Ahmed, Doaa A. Abdelrheem, H. R. Abd El-Mageed, Hussein S. Mohamed, Aziz A. Rahman, Khaled N. M. Elsayed, Sayed A. Ahmed |
| 50 |
[GO] |
2020―Mai―13 |
In silico fight against novel coronavirus by finding chromone derivatives as inhibitor of coronavirus main proteases enzyme |
Nayim Sepay, Nadir Sepay, Ashique Al Hoque, Rina Mondal, Umesh Chandra Halder, Mohd. Muddassir |
| 51 |
[GO] |
2020―Mai―01 |
Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study |
Nouman Rasool, Ammara Akhtar, Waqar Hussain |
