Theoretical Chemistry

Theoretical and experimental prediction of corrosion inhibition efficiency of isatin and its derivatives by DFT calculations and weight loss method – A comparative study

Jone Celestina Joseph Xavier Raj, Muthumanickam Shenbagapushpam, Arul Deepa Vincent, Priyadharsani Shanmugaraj, Chakkravarthy Raj, Satheesh Rajamohan, Ramasamy Raja Viruthachalam
Computational insights into the inhibitory potential of dihydroorotate dehydrogenase by natural compounds in Artocarpus champeden as antimalarial agents
Scientific paper

Putra Jiwamurwa Pama Tjitda, Febri Odel Nitbani, Tutik Dwi Wahyuningsih, Yohanes Mau Abanit, Faizal Riza Soeharto

1317-1330
Molecular dynamics-based methodological approach to clarify PFOA binding on Human Serum Albumin

Aleksandra Đurđević Đelmaš, Danilo Trajković, Karla Milcic, Miloš Milčić
A computational study to identify the metabolites in Lippia alba capable of inhibiting gastric cancer through BCL-2 protein inhibition

Luis Humberto Mendoza-Huizar
N-Phenyl-3-sulfamoyl-benzamide derivatives as anti-Hepatitis B virus agent candidates. Integrated computational studies
Scientific paper

Aicha Laoud, Abderahmane Belafriekh, Marwa Alaqarbeh

1175-1187
Environmental behavioral controls of polychlorinated biphenyls: Prediction of the soil sorption coefficient (Koc) using multiple linear regression
Scientific paper

Amina Chaoui, Amel Bouakkadia, Noureddine Kertiou, Hamza Haddag

1055-1067
Molecular docking's pioneering role in materials science. Metal ion site-preference in fluorapatite
Scientific paper

Marija Petković Benazzouz, Igor Radović, Dušan Milojkov, Goran Janjić

899-913
The role of non-covalent interactions in the solvation dynamics of metronidazole in water: A theoretical study
Scientific paper

Sumit Kumar, Nagendra Kumar, Ravindra Kumar, Kamal K. Mishra

883-897
Conceptual DFT study based on the characterization of the local electrophilicity and nucleophilicity for intramolecular Diels–Alder reaction of the trans isomers of 4-[(4E)-4,6-heptadien-1-yl]-2-cyclohepten-1-one
Scientific paper

Imane Temer, Asmaa Mostefai, Ali Rahmouni

727-739
Quantum-chemical study of C–H···O interactions between HTcO4 and aromatic amino acids
Scientific paper

Miljan Bigović, Ivana S. Veljković , Jelena Petrović, Dušan Ž Veljković

741-752
Enhancing hydrogen evolution reaction using transition metal atoms on 6,6,12-graphyne: A DFT study
Scientific paper

Fatemeh Motaghi, Hossein Mohammadi-Manesh

609-621
In silico molecular docking and ADMET prediction of Ginkgo biloba biflavonoids as dual inhibitors of human HMG-CoA reductase and α-amylase
Scientific paper

Nesteve John Agosto

415-429
A computational study of the potential bioactivity of hibiscus and garcinia acids against SARS-CoV-2
Scientific paper

Wendolyne López-Orozco, Luis Humberto Mendoza-Huizar, Giaan Arturo Alvarez-Romero, J. de Jesús Martín Torres-Valencia

291-303
Selected phytochemicals as potent acetylcholinesterase inhibitors: An in silico prediction
Scientific paper

Ram Lal Swagat Shrestha , Prabhat Neupane , Sujan Dhital , Nirmal Parajuli , Binita Maharjan , Timila Shrestha , Samjhana Bharati , Bishnu Prasad Marasini , Jhashanath Adhikari Subin

187-200
Monte Carlo optimization-based QSAR modeling of Staphylococcus aureus inhibitory activity of coumarin-1,2,3-triazole hybrids
Scientific paper

Krishna N. Mishra, Harish C. Upadhyay, Poonam Verma

39-52
Chemical reactivity of alliin and its molecular interactions with the protease Mpro of SARS-CoV-2
Scientific paper

Wendolyne López-Orozco, Luis Humberto Mendoza-Huizar, Giaan A. Álvarez-Romero, J. Martín Torres-Valencia, Maricruz Sánchez-Zavala

1433-1445
Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies
Scientific paper

Assia Belhassan, Guillermo Salgado, Luis Humberto Mendoza-Huizar, Hanane Zaki, Samir Chtita, Tahar Lakhlifi, Mohammed Bouachrine, Lorena Gerli Candia, Wilson Cardona

1447-1460
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
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
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
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
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
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