Structural chemistry

Keyphrases

Publications

2023

Hamza Allal, Hacene Nemdili, Mohamed Amine Zerizer, Bachir Zouchoune
Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction. Structural chemistry (2023)
Siyun Yang, Supratik Kar
Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads. Structural chemistry (2023)
Roqaya Albarakati, Ohoud Al-Qurashi, Zaki Safi, Nuha Wazzan
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. Structural chemistry (2023)
Júlia Vaz Schultz, Mariana Zancan Tonel, Mirkos Ortiz Martins, Solange Binotto Fagan
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. Structural chemistry (2023)
Roqaya Albarakati, Ohoud Al-Qurashi, Zaki Safi, Nuha Wazzan
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. Structural chemistry (2023)
Maryam Amirinasab, Maryam Dehestani
Theoretical aspects of interaction of the anticancer drug cytarabine with human serum albumin. Structural chemistry (2023)
Maryam Amirinasab, Maryam Dehestani
Theoretical aspects of interaction of the anticancer drug cytarabine with human serum albumin. Structural chemistry (2023)
Jian Yang, Xinqing Wang, Shuangshuang Ji, Yanyan Zhu
Chiral discrimination of cyclodecapeptide to anti-COVID-19 clinical candidates: a theoretical study. Structural chemistry (2023)
Naveen Dhingra, Ravindra Bhardwaj, Uma Bhardwaj, Kapish Kapoor
Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach. Structural chemistry (2023)
Júlia Vaz Schultz, Mariana Zancan Tonel, Mirkos Ortiz Martins, Solange Binotto Fagan
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. Structural chemistry (2023)
Naveen Dhingra, Ravindra Bhardwaj, Uma Bhardwaj, Kapish Kapoor
Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach. Structural chemistry (2023)
Jian Yang, Xinqing Wang, Shuangshuang Ji, Yanyan Zhu
Chiral discrimination of cyclodecapeptide to anti-COVID-19 clinical candidates: a theoretical study. Structural chemistry (2023)
Hamza Allal, Hacene Nemdili, Mohamed Amine Zerizer, Bachir Zouchoune
Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction. Structural chemistry (2023)
Siyun Yang, Supratik Kar
Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads. Structural chemistry (2023)
Krisztina Hagymási
The Nobel prize in physiology and medicine - 2022. Structural chemistry (2023)
Krisztina Hagymási
The Nobel prize in physiology and medicine - 2022. Structural chemistry (2023)

volume 34, number 2, 2023

Krisztina Hagymási
The Nobel prize in physiology and medicine - 2022. Structural chemistry 34 (2) (2023)

volume 33, number 5, 2022

Priyanka De, Vinay Kumar, Supratik Kar, Kunal Roy, Jerzy Leszczynski
Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection. Structural chemistry 33 (5) (2022)
Huda R M Rashdan, Aboubakr Haredi Abdelmonsef
In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations. Structural chemistry 33 (5) (2022)
Vinduja Puthanveedu, Karuvanthodi Muraleedharan
Phytochemicals as potential inhibitors for COVID-19 revealed by molecular docking, molecular dynamic simulation and DFT studies. Structural chemistry 33 (5) (2022)
Ahmed O Mohammed, Mazin I Abo-Idrees, Alaa A Makki, Walaa Ibraheem, Abdulrahim Altoam Alzain
Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics. Structural chemistry 33 (5) (2022)
Kunal Roy
Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research. Structural chemistry 33 (5) (2022)
Adriana Santos Costa, João Paulo Ataide Martins, Eduardo Borges de Melo
SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors. Structural chemistry 33 (5) (2022)
Suman Manandhar, K Sreedhara Ranganath Pai, Praveen Thaggikuppe Krishnamurthy, Ammu V V V Ravi Kiran, Garikapati Kusuma Kumari
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. Structural chemistry 33 (5) (2022)
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
Exploration of chalcones as 3-chymotrypsin-like protease (3CL pro ) inhibitors of SARS-CoV-2 using computational approaches. Structural chemistry 33 (5) (2022)
Ossama Daoui, Souad Elkhattabi, Samir Chtita
Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CL pro enzyme for COVID-19 therapy: a computer-aided drug design approach. Structural chemistry 33 (5) (2022)
Jaikanth Chandrasekaran, Jayasudha Balasubramaniam
A computational evaluation of FDA medicines' ability to inhibit hypoxia-inducible factor prolyl hydroxylase-2 (PHD-2) for acute respiratory distress syndrome. Structural chemistry 33 (5) (2022)
Priyanka Andola, Jishu Pagag, Durgam Laxman, Lalitha Guruprasad
Fragment-based inhibitor design for SARS-CoV2 main protease. Structural chemistry 33 (5) (2022)
Shalini Mathpal, Tushar Joshi, Priyanka Sharma, Veena Pande, Subhash Chandra
Assessment of activity of chalcone compounds as inhibitors of 3-chymotrypsin like protease (3CL Pro ) of SARS-CoV-2: in silico study. Structural chemistry 33 (5) (2022)
Somdutt Mujwar, Ranjit K Harwansh
In silico bioprospecting of taraxerol as a main protease inhibitor of SARS-CoV-2 to develop therapy against COVID-19. Structural chemistry 33 (5) (2022)
Anamika Mishra, Viswajit Mulpuru, Nidhi Mishra
Identification of SARS-CoV-2 inhibitors through phylogenetics and drug repurposing. Structural chemistry 33 (5) (2022)
Divya Shaji, Ryo Suzuki, Shohei Yamamoto, Daisuke Orihashi, Noriyuki Kurita
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. Structural chemistry 33 (5) (2022)
Vidya Niranjan, Anagha Shamsundar Setlur, Chandrashekar Karunakaran, Akshay Uttarkar, Kalavathi Murugan Kumar, Sinosh Skariyachan
Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2. Structural chemistry 33 (5) (2022)
Suman Manandhar, K Sreedhara Ranganath Pai, Praveen Thaggikuppe Krishnamurthy, Ammu V V V Ravi Kiran, Garikapati Kusuma Kumari
Identification of novel TMPRSS2 inhibitors against SARS-CoV-2 infection: a structure-based virtual screening and molecular dynamics study. Structural chemistry 33 (5) (2022)
Dipannita Santra, Smarajit Maiti
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. Structural chemistry 33 (5) (2022)
Jignesh Prajapati, Rohit Patel, Priyashi Rao, Meenu Saraf, Rakesh M Rawal, Dweipayan Goswami
Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study. Structural chemistry 33 (5) (2022)
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
In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment. Structural chemistry 33 (5) (2022)
Abd Kakhar Umar, James H Zothantluanga, Keerthic Aswin, Saipul Maulana, Muhammad Sulaiman Zubair, H Lalhlenmawia, Mithun Rudrapal, Dipak Chetia
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. Structural chemistry 33 (5) (2022)
Yufei Feng, Xiaoning Cheng, Shuilong Wu, Konda Mani Saravanan, Wenxin Liu
Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease. Structural chemistry 33 (5) (2022)
Jibin K Varughese, Kavitha J, Sindhu K S, Dhiya Francis, Joseph Libin K L, Abi T G
Identification of some dietary flavonoids as potential inhibitors of TMPRSS2 through protein-ligand interaction studies and binding free energy calculations. Structural chemistry 33 (5) (2022)
Aftab Alam, Gopal Prasad Agrawal, Shamshir Khan, Habibullah Khalilullah, Muhammed Khalid Saifullah, Mohammed Faiz Arshad
Towards the discovery of potential RdRp inhibitors for the treatment of COVID-19: structure guided virtual screening, computational ADME and molecular dynamics study. Structural chemistry 33 (5) (2022)
Neelutpal Gogoi, Purvita Chowdhury, Ashis Kumar Goswami, Aparoop Das, Dipak Chetia, Bhaskarjyoti Gogoi
Integrated computational approach towards repurposing of antimalarial drug against SARS-CoV-2 main protease. Structural chemistry 33 (5) (2022)

volume 33, number 6, 2022

Bismark Dankwa, Emmanuel Broni, Kweku S Enninful, Samuel Kojo Kwofie, Michael D Wilson
Consensus docking and MM-PBSA computations identify putative furin protease inhibitors for developing potential therapeutics against COVID-19. Structural chemistry 33 (6) (2022)
Cássia Pereira Delgado, João Batista Teixeira da Rocha, Laura Orian, Marco Bortoli, Pablo Andrei Nogara
In silico studies of M pro and PL pro from SARS-CoV-2 and a new class of cephalosporin drugs containing 1,2,4-thiadiazole. Structural chemistry 33 (6) (2022)
Meet Parmar, Ritik Thumar, Jigar Sheth, Dhaval Patel
Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant using computational approaches. Structural chemistry 33 (6) (2022)
Anasuya Bhargav, Pratibha Chaurasia, Rohit Kumar, Srinivasan Ramachandran
Phytovid19: a compilation of phytochemicals research in coronavirus. Structural chemistry 33 (6) (2022)
Divya M Teli, Bansari Patel, Mahesh T Chhabria
Fragment-based design of SARS-CoV-2 Mpro inhibitors. Structural chemistry 33 (6) (2022)
Anshika Gupta, Shweta Singh Chauhan, Anamika Singh Gaur, Ramakrishnan Parthasarathi
Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2. Structural chemistry 33 (6) (2022)
null Saloni, Dimple Kumari, Prabhat Ranjan, Tanmoy Chakraborty
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory. Structural chemistry 33 (6) (2022)
Vidya Niranjan, Anagha Shamsundar Setlur, Chandrashekar Karunakaran, Akshay Uttarkar, Kalavathi Murugan Kumar, Sinosh Skariyachan
Correction to: Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2. Structural chemistry 33 (6) (2022)