Theoretical Chemistry

Chemical reactivity of alliin and its molecular interactions with the M proteasepro of SARS-CoV-2.

Wendolyne López-Orozco, Luis Humberto Mendoza-Huizar, Giaan A. Álvarez-Romero, J. Martín Torres-Valencia, Maricruz Sánchez-Zavala
Monte Carlo optimization-based QSAR modeling of Staphylococcus aureus inhibitory activity of coumarin-1,2,3-triazole hybrids

Krishna N. Mishra, Harish C. Upadhyay, Poonam Verma
Mathematical approaches to a method of semiconductor materials films synthesis type AIIBVI for photosensitive structures used in alternative energy
Scientific paper

Ruslana Guminilovych, Pavlo Shapoval, Martyn Sozanskyi, Vitalii Stadnik, Liliya Deva

1299-1309
Synthesis of and theoretical research on some azine derivatives and investigation of their antimicrobial activities
Scientific paper

Sertan Aytaç

1295-1298
A DFT study of the chemical bonding properties, aromaticity indexes and molecular docking study of some phenylureas herbicides
Scientific paper

Laib Souhila, Saad Bouchekioua, Rafik Menacer

1165-1176
A computational study of the potential bioactivity of hibiscus and garcinia acids against SARS-CoV-2

Dr. López-Orozco, Luis Humberto Mendoza-Huizar, Dr. Alvarez-Romero, Dr. Torres-Valencia
Computational exploration of flavonoids from the genus Knema with anti-inflammatory potential
Scientific paper

Abubakar Siddiq Salihu, Wan Nuzul Mohd Wan Salleh, Tomisin Happy Ogunwa

1039-1051
New pyrene and fluorene-based π-conjugated Schiff bases: Theoretical and experimental investigation of optical properties
Scientific paper

Yunuscan Sivrikaya, Handan Can Sakarya, Gökhan Kılıç, Sultan Funda Ekti, Merve Yandımoğlu

1025-1038
Investigation of adsorption properties of SF6 decomposed gases (SO2 and SO2F2) on pristine and Ti-decorated SWCNT surfaces: A DFT study
Scientific paper

Elham Gholamrezai Kohan, Hossein Mohammadi-Manesh, Forough Kalantari Fotooh

841-855
Exploring the efficacy of natural compounds against SARS-CoV-2: A synergistic approach integrating molecular docking and dynamic simulation
Scientific paper

Nabila Aoumeur , Mebarka Ouassaf, Salah Belaidi, Noureddine Tchouar, Lotfi Bouragaa, Imane Yamari, Samir Chtita, Leena Sinha

857-875
Selected phytochemicals as potent acetylcholinesterase inhibitors: An in silico prediction

Ram Lal Swagat Shrestha , Prabhat Neupane , Sujan Dhital , Nirmal Parajuli , Binita Maharjan , Timila Shrestha , Samjhana Bharati , Bishnu Prasad Marasini , Jhashanath Adhikari Subin
Multivariate statistical analysis approach to investigate the thermodynamic quantities of the benign alternative fuel
Scientific paper

Kassio Felipe da Costa Serra, Alamzeb Khan, Raquel Maria Trindade Fernandes, Pedro Antônio Muniz Vazquez, Alamgir Khan

485-503
A recent tactic for searching CDK-7 kinase inhibitor by NCI database screening
Scientific paper

Mohammad Rashid, Md Tanwir Athar, Afzal Hussain, Norah M. Almadani, Ashfaq Hussain

505-519
ADMET profiles of selected anabolic steroid derivatives
Scientific paper

Andrei Bitang, Viorel Bitang, Vlad Grosu, Alecu Ciorsac, Adriana Isvoran

367-382
The cyanide, cyanate, thiocyanate ambident anions: Structure, topological analysis of electron density and homolytic oxidative coupling regioselectivity
Scientific paper

Alexei Nickolaevich Pankratov

349-365
Computer-aided approach for the identification of lead molecules as the inhibitors of cholinesterase’s and monoamine oxidases: Novel target for the treatment of Alzheimer disease
Scientific paper

Syeda Abida Ejaz, Mubashir Aziz, Ammara Fayyaz, Tanveer A. Wani, Seema Zargar

177-194
Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies

Assia Belhassan, Guillermo Salgado, Luis Humberto Mendoza-Huizar, Hanane Zaki, Samir Chtita, Tahar Lakhlifi, Mohammed Bouachrine, Lorena Gerli Candia, Wilson Cardona
Study of the metal ion adsorption capacity of palygorskite by computer simulation
Scientific paper

Chuan-Wen Liu, Min-Hsien Liu, To-Mai Wang, Cheng-Lung Chen, Tzu-Hao Ting

39-50
Quantum-mechanical study of the electronic properties of UxPuyOz compounds formed during the recovery of spent nuclear fuel
Scientific paper

Alexander Galashev, Alexey Vorob'ev, Yuri Zaikov

1125–1134
Identification of organic compounds using artificial neural networks and refractive index
Scientific paper

Innocent Abel Kirigiti, Nanik Siti Aminah , Samson Thomas

1013–1023
Natural flavonoids in Delonix regia leaf as an antimycobacterial agent: An in silico study
Scientific paper

Putra Jiwamurwa Pama Tjitda, Febri Odel Nitbani, Dominus Mbunga, Tutik Dwi Wahyuningsih

859–876
Diversifying the chloroquinoline scaffold against SARS-CoV-2 main protease: Virtual screening approach using cross-docking, SiteMap analysis and molecular dynamics simulation
Scientific paper

Mohamed Aissaoui, Billel Belhani, Abdelmoumen Boilebnane, Abdeslem Bouzina, Salah Eddine Djilani

505–520
Deeper inside, the use of chitooligosaccharides, in wound healing process. A computational approach
Scientific paper

Mariana A. Matica, Diana L. Roman, Vasile Ostafe, Adriana Isvoran

251–265
Curcumin as a potential multiple-target inhibitor against SARS-CoV-2 Infection: A detailed interaction study using quantum chemical calculations
Scientific paper

Sumit Kumar

381–394
3D-QSAR and molecular docking studies of aminothiazole derivatives as Lim kinase 1 inhibitors
Scientific paper

Jing-Xuan Hou, Qing-Shan Gu, Mei-Qi Shi, Hui Gao, Lu Zheng, Qing-Kun Wu

1381-1393
Design of benzimidazoles, benzoxazoles, benzothiazoles and thiazolopyridines as leukotriene A4 hydrolase inhibitors through 3D-QSAR, docking and molecular dynamics
Scientific paper

Marcos Lorca, Mario Faundez, C. David Pessoa-Mahana, Benjamin Diethelm-Varela, Gonzalo Recabarren-Gajardo, Daniela Millan, Ismail Celik, Marco Mellado, Ileana Araque, Jaime Mella, Javier Romero-Parra

25-39
Binding of β-casein with fluvastatin and pitavastatin
Scientific paper

Hamid Dezhampanah, Omideh Rajabi Miandehi

1273-1284
25 years of NICS – much more than nothing!
Letter to the Editor

Ralph Puchta, Slađana Đorđević, Slavko Radenković, Haijun Jiao, Nico Van Eikema Hommes

1439-1446
Laboratory data clustering in defining population cohorts: Case study on metabolic indicators
Scientific paper

Ivan Pavićević, Goran Miljuš, Olgica Nedić

1025-1033
Theoretical study on the insertion reaction of the phosphenium cation and azirane
Scientific paper

Jinsong Gu, Xiaodong Zhao, Shankui Liu, Xiaojun Tan

857-865