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50 Results       Page 1

 [1] 
Springer-Verlag: Structural Chemistry
  original article Date Title Authors   All Authors
1 [GO] 2023―May―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
2 [GO] 2023―Mar―08 Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads Siyun Yang, Supratik Kar
3 [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
4 [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
5 [GO] 2022―Dec―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
6 [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
7 [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
8 [GO] 2022―Oct―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
9 [GO] 2022―Oct―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
10 [GO] 2022―Oct―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
11 [GO] 2022―Oct―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
12 [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
13 [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
14 [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
15 [GO] 2022―Sep―08 A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory Dimple Kumari, Prabhat Ranjan, Tanmoy Chakraborty
16 [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
17 [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
18 [GO] 2022―Aug―25 Phytovid19: a compilation of phytochemicals research in coronavirus Anasuya Bhargav, Pratibha Chaurasia, Rohit Kumar, Srinivasan Ramachandran
19 [GO] 2022―Aug―24 Fragment-based design of SARS-CoV-2 Mpro inhibitors Divya M. Teli, Bansari Patel, Mahesh T. Chhabria
20 [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
21 [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
22 [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
23 [GO] 2022―Jul―26 Identification of SARS-CoV-2 inhibitors through phylogenetics and drug repurposing Anamika Mishra, Viswajit Mulpuru, Nidhi Mishra
24 [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
25 [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
26 [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, et al. (+2)
27 [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
28 [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, et al. (+6)
29 [GO] 2022―Jul―04 Fragment-based inhibitor design for SARS-CoV2 main protease Priyanka Andola, Jishu Pagag, Durgam Laxman, Lalitha Guruprasad
30 [GO] 2022―Jul―01 Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research Kunal Roy
31 [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
32 [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
33 [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
34 [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
35 [GO] 2022―May―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
36 [GO] 2022―May―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
37 [GO] 2022―May―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, et al. (+2)
38 [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, et al. (+5)
39 [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
40 [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
41 [GO] 2022―Mar―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
42 [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
43 [GO] 2021―May―25 Our science and the Covid-19 pandemic-Katalin Karikó’s research idea and her perseverance Istvan Hargittai, Magdolna Hargittai
44 [GO] 2021―Apr―12 The binding mechanism of ivermectin and levosalbutamol with spike protein of SARS-CoV-2 Joyanta Kumar Saha, Md. Jahir Raihan
45 [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, et al. (+2)
46 [GO] 2020―Oct―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
47 [GO] 2020―Aug―11 Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-19 Rashi Jain, Somdutt Mujwar
48 [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
49 [GO] 2020―May―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
50 [GO] 2020―May―01 Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study Nouman Rasool, Ammara Akhtar, Waqar Hussain
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50 Results       Page 1



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