Journal of molecular structure

Keyphrases

Publications

volume 1286, 2023

Júlio Cesar Mendes Lobato, Tiago da Silva Arouche, Jordan Del Nero, TarcisoAndrade Filho, Rosivaldo Dos Santos Borges, Antonio Maia de Jesus Chaves Neto
Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics. Journal of molecular structure 1286 (2023)
Júlio Cesar Mendes Lobato, Tiago da Silva Arouche, Jordan Del Nero, TarcisoAndrade Filho, Rosivaldo Dos Santos Borges, Antonio Maia de Jesus Chaves Neto
Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics. Journal of molecular structure 1286 (2023)
Júlio Cesar Mendes Lobato, Tiago da Silva Arouche, Jordan Del Nero, TarcisoAndrade Filho, Rosivaldo Dos Santos Borges, Antonio Maia de Jesus Chaves Neto
Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics. Journal of molecular structure 1286 (2023)
Júlio Cesar Mendes Lobato, Tiago da Silva Arouche, Jordan Del Nero, TarcisoAndrade Filho, Rosivaldo Dos Santos Borges, Antonio Maia de Jesus Chaves Neto
Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics. Journal of molecular structure 1286 (2023)
Júlio Cesar Mendes Lobato, Tiago da Silva Arouche, Jordan Del Nero, TarcisoAndrade Filho, Rosivaldo Dos Santos Borges, Antonio Maia de Jesus Chaves Neto
Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics. Journal of molecular structure 1286 (2023)
Júlio Cesar Mendes Lobato, Tiago da Silva Arouche, Jordan Del Nero, TarcisoAndrade Filho, Rosivaldo Dos Santos Borges, Antonio Maia de Jesus Chaves Neto
Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics. Journal of molecular structure 1286 (2023)

volume 1285, 2023

Mohamed Azzouzi, Zainab El Ouafi, Omar Azougagh, Walid Daoudi, Hassan Ghazal, Soufian El Barkany, Rfaki Abderrazak, Stéphane Mazières, Abdelmalik El Aatiaoui, Adyl Oussaid
Design, synthesis, and computational studies of novel imidazo[1,2- a ]pyrimidine derivatives as potential dual inhibitors of hACE2 and spike protein for blocking SARS-CoV-2 cell entry. Journal of molecular structure 1285 (2023)
Mohammed Hawash, Sezen Guntekin Ergun, Deniz Cansen Kahraman, Abdurrahman Olgac, Ernest Hamel, Rengul Cetin-Atalay, Sultan Nacak Baytas
Novel Indole-Pyrazole Hybrids as Potential Tubulin-Targeting Agents; Synthesis, antiproliferative evaluation, and molecular modeling studies. Journal of molecular structure 1285 (2023)
N Ravisankar, N Sarathi, T Maruthavanan, Subramaniyan Ramasundaram, M Ramesh, C Sankar, S Umamatheswari, G Kanthimathi, Tae Hwan Oh
Synthesis, antimycobacterial screening, molecular docking, ADMET prediction and pharmacological evaluation on novel pyran-4-one bearing hydrazone, triazole and isoxazole moieties: Potential inhibitors of SARS CoV-2. Journal of molecular structure 1285 (2023)

volume 1284, 2023

Ze-Jun Jia, Xiao-Wei Lan, Kui Lu, Xuan Meng, Wen-Jie Jing, Shi-Ru Jia, Kai Zhao, Yu-Jie Dai
Synthesis, molecular docking, and binding Gibbs free energy calculation of β-nitrostyrene derivatives: Potential inhibitors of SARS-CoV-2 3CL protease. Journal of molecular structure 1284 (2023)
Noudjoud Houas, Siham Kitouni, Nadjib Chafai, Samira Ghedjati, Meriem Djenane, Assia Tounsi
New bi-phosphonate derivative: Synthesis, characterization, antioxidant activity in vitro and via cyclic voltammetry mode and evaluation of its inhibition of SARS-CoV-2 main protease. Journal of molecular structure 1284 (2023)
Noudjoud Houas, Siham Kitouni, Nadjib Chafai, Samira Ghedjati, Meriem Djenane, Assia Tounsi
New bi-phosphonate derivative: Synthesis, characterization, antioxidant activity in vitro and via cyclic voltammetry mode and evaluation of its inhibition of SARS-CoV-2 main protease. Journal of molecular structure 1284 (2023)
Ze-Jun Jia, Xiao-Wei Lan, Kui Lu, Xuan Meng, Wen-Jie Jing, Shi-Ru Jia, Kai Zhao, Yu-Jie Dai
Synthesis, molecular docking, and binding Gibbs free energy calculation of β-nitrostyrene derivatives: Potential inhibitors of SARS-CoV-2 3CL protease. Journal of molecular structure 1284 (2023)

volume 1283, 2023

Shaghaf Mobin Ansari, Ghazala Khanum, Muneer-Ul-Shafi Bhat, Masood Ahmad Rizvi, Noor U Din Reshi, Majid Ahmad Ganie, Saleem Javed, Bhahwal Ali Shah
Studies towards investigation of Naphthoquinone-based scaffold with crystal structure as lead for SARS-CoV-19 management. Journal of molecular structure 1283 (2023)
Shaghaf Mobin Ansari, Ghazala Khanum, Muneer-Ul-Shafi Bhat, Masood Ahmad Rizvi, Noor U Din Reshi, Majid Ahmad Ganie, Saleem Javed, Bhahwal Ali Shah
Studies towards investigation of Naphthoquinone-based scaffold with crystal structure as lead for SARS-CoV-19 management. Journal of molecular structure 1283 (2023)

volume 1281, 2023

Vikaraman P Archana, Sanja J Armaković, Stevan Armaković, Ismail Celik, J B Bhagyasree, K V Dinesh Babu, Mithun Rudrapal, Indira S Divya, Renjith Raveendran Pillai
Exploring the structural, photophysical and optoelectronic properties of a diaryl heptanoid curcumin derivative and identification as a SARS-CoV-2 inhibitor. Journal of molecular structure 1281 (2023)
Vikaraman P Archana, Sanja J Armaković, Stevan Armaković, Ismail Celik, J B Bhagyasree, K V Dinesh Babu, Mithun Rudrapal, Indira S Divya, Renjith Raveendran Pillai
Exploring the structural, photophysical and optoelectronic properties of a diaryl heptanoid curcumin derivative and identification as a SARS-CoV-2 inhibitor. Journal of molecular structure 1281 (2023)
Vikaraman P Archana, Sanja J Armaković, Stevan Armaković, Ismail Celik, J B Bhagyasree, K V Dinesh Babu, Mithun Rudrapal, Indira S Divya, Renjith Raveendran Pillai
Exploring the structural, photophysical and optoelectronic properties of a diaryl heptanoid curcumin derivative and identification as a SARS-CoV-2 inhibitor. Journal of molecular structure 1281 (2023)

volume 1280, 2023

Temitope A Ogunnupebi, Olayinka O Ajani, Gbolahan O Oduselu, Oluwadunni F Elebiju, Ezekiel Adebiyi
Chemistry and Pharmacological diversity of Benzothiazepine - Excellent pathway to drug discovery. Journal of molecular structure 1280 (2023)
Matta Manikanttha, Kolli Deepti, Mandava Bhuvan Tej, Mandava Bhagya Tej, A Gopi Reddy, Ravikumar Kapavarapu, Deepak Kumar Barange, M V Basaveswara Rao, Manojit Pal
Ultrasound assisted Cu-catalyzed Ullmann-Goldberg type coupling-cyclization in a single pot: Synthesis and in silico evaluation of 11 H -pyrido[2,1- b ]quinazolin-11-ones against SARS-CoV-2 RdRp. Journal of molecular structure 1280 (2023)
Matta Manikanttha, Kolli Deepti, Mandava Bhuvan Tej, Mandava Bhagya Tej, A Gopi Reddy, Ravikumar Kapavarapu, Deepak Kumar Barange, M V Basaveswara Rao, Manojit Pal
Ultrasound assisted Cu-catalyzed Ullmann-Goldberg type coupling-cyclization in a single pot: Synthesis and in silico evaluation of 11 H -pyrido[2,1- b ]quinazolin-11-ones against SARS-CoV-2 RdRp. Journal of molecular structure 1280 (2023)
Temitope A Ogunnupebi, Olayinka O Ajani, Gbolahan O Oduselu, Oluwadunni F Elebiju, Ezekiel Adebiyi
Chemistry and Pharmacological diversity of Benzothiazepine - Excellent pathway to drug discovery. Journal of molecular structure 1280 (2023)
Temitope A Ogunnupebi, Olayinka O Ajani, Gbolahan O Oduselu, Oluwadunni F Elebiju, Ezekiel Adebiyi
Chemistry and Pharmacological diversity of Benzothiazepine - Excellent pathway to drug discovery. Journal of molecular structure 1280 (2023)
Temitope A Ogunnupebi, Olayinka O Ajani, Gbolahan O Oduselu, Oluwadunni F Elebiju, Ezekiel Adebiyi
Chemistry and Pharmacological diversity of Benzothiazepine - Excellent pathway to drug discovery. Journal of molecular structure 1280 (2023)

volume 1278, 2023

Soraya Sepehrfar, Mehdi Salehi, Sakineh Parvarinezhad, Anita M Grześkiewicz, Maciej Kubicki
New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2. Journal of molecular structure 1278 (2023)
Soraya Sepehrfar, Mehdi Salehi, Sakineh Parvarinezhad, Anita M Grześkiewicz, Maciej Kubicki
New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2. Journal of molecular structure 1278 (2023)
Soraya Sepehrfar, Mehdi Salehi, Sakineh Parvarinezhad, Anita M Grześkiewicz, Maciej Kubicki
New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2. Journal of molecular structure 1278 (2023)

volume 1277, 2022

Sibel Celik
DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine. Journal of molecular structure 1277 (2022)
Sibel Celik
DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine. Journal of molecular structure 1277 (2022)
Sibel Celik
DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine. Journal of molecular structure 1277 (2022)
Sibel Celik
DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine. Journal of molecular structure 1277 (2022)

volume 1275, 2022

Suvankar Banerjee, Sandip Kumar Baidya, Nilanjan Adhikari, Balaram Ghosh, Tarun Jha
Glycyrrhizin as a promising kryptonite against SARS-CoV-2: Clinical, experimental, and theoretical evidences. Journal of molecular structure 1275 (2022)

volume 1274, number Pt 1, 2022

Ameneh Arabi, Marcus O Cogley, Daniel Fabrizio, Shadrach Stitz, William A Howard, Kraig A Wheeler
Anticancer Activity of Nonpolar Pt(CH 3 ) 2 I 2 { bipy } is Found to be Superior among Four Similar Organoplatinum(IV) Complexes. Journal of molecular structure 1274 (Pt 1) (2022)
Ameneh Arabi, Marcus O Cogley, Daniel Fabrizio, Shadrach Stitz, William A Howard, Kraig A Wheeler
Anticancer Activity of Nonpolar Pt(CH 3 ) 2 I 2 { bipy } is Found to be Superior among Four Similar Organoplatinum(IV) Complexes. Journal of molecular structure 1274 (Pt 1) (2022)
Ameneh Arabi, Marcus O Cogley, Daniel Fabrizio, Shadrach Stitz, William A Howard, Kraig A Wheeler
Anticancer Activity of Nonpolar Pt(CH 3 ) 2 I 2 { bipy } is Found to be Superior among Four Similar Organoplatinum(IV) Complexes. Journal of molecular structure 1274 (Pt 1) (2022)

Journal of molecular structure

Keyphrases

Publications

2023

volume 1290, 2023

volume 1287, 2023

volume 1286, 2023

volume 1285, 2023

volume 1284, 2023

volume 1283, 2023

volume 1281, 2023

volume 1280, 2023

volume 1278, 2023

volume 1277, 2022

volume 1275, 2022

volume 1274, number Pt 1, 2022