Scopus (CiteScore 2022 =3.0, Q3) , ISC
Molecular docking and QSPR of 5-O-acetylpinostrobin derivatives that inhibit ERα as breast cancer drug candidates
Molecular docking and QSPR of 5-O-acetylpinostrobin derivatives that inhibit ERα as breast cancer drug candidates

Anita Puspa Widiyana; Tri Widiandani; Siswandono Siswodihardjo

Volume 5, Issue 12 , December 2023, , Pages 1117-1126

https://doi.org/10.48309/ecc.2023.409000.1674

Abstract
  The development of new breast cancer drugs is carried out through Computer-Aided Drug Design. Molecular docking and the Quantitative-Structure Properties Relationship (QSPR) as a step ...  Read More
In silico molecular docking study from Moringa oleifera and Caesalpinia sappan L. secondary metabolites as antagonist TRPV1
In silico molecular docking study from Moringa oleifera and Caesalpinia sappan L. secondary metabolites as antagonist TRPV1

Alma Nuril Aliyah; Chrismawan Ardianto; Samirah Samirah; Ahmad Dzulfikri Nurhan; Honey Dzikri Marhaeny; Long Chiau Ming; Junaidi Khotib

Volume 5, Issue 10 , October 2023, , Pages 885-894

https://doi.org/10.22034/ecc.2023.401975.1657

Abstract
  One of the classifications of peripheral neuropathy causes is due to the use of chemotherapeutic agents called chemotherapy-induced peripheral neuropathy (CIPN) conditions. Administration ...  Read More
Natural compounds as strong SARS-CoV-2 main protease inhibitors: computer-based study
Natural compounds as strong SARS-CoV-2 main protease inhibitors: computer-based study

Armin Zarei; Rasool Amirkhani; Mahdi Gholampour; Hassan Tavakoli; Ali Ramazani

Volume 5, Issue 10 , October 2023, , Pages 969-986

https://doi.org/10.48309/ecc.2023.400765.1654

Abstract
  This study used computational methods (Molecular docking and MD simulations) to investigate the antiviral potency of natural compounds of propolis against the COVID-19 3-chemotrypsin-like ...  Read More
Investigation of enantiomeric separation of tiletamine drug using computational chemistry methods
Investigation of enantiomeric separation of tiletamine drug using computational chemistry methods

Nabi Javadi; Hossein Fakhraian

Volume 5, Issue 7 , July 2023, , Pages 661-674

https://doi.org/10.22034/ecc.2023.388776.1605

Abstract
  In this paper, the ability of organic reagents such as the succinate, oxalate, maleate, fumarate, adipate, glutarate, suberate, and pimelate anions in separation of different enantiomer ...  Read More
Molecular and electronic properties of Schiff bases derived from different aniline derivatives: density functional theory study
Molecular and electronic properties of Schiff bases derived from different aniline derivatives: density functional theory study

Ali J.A. Al-Sarray

Volume 5, Issue 4 , April 2023, , Pages 317-326

https://doi.org/10.22034/ecc.2023.374322.1565

Abstract
  Herein, five Schiff base molecules derived from para-nitrobenzaldehyde and different aniline derivatives are studied theoretically from the structure and energy perspectives. Density ...  Read More
Single crystal X-ray structure analysis and DFT studies of 3-hydroxyl-1,7,7-trimethyl-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]bicycle [2.2.1]heptan-2-one
Single crystal X-ray structure analysis and DFT studies of 3-hydroxyl-1,7,7-trimethyl-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]bicycle [2.2.1]heptan-2-one

Ghasem Moghadam; Ali Ramazani; Fatemeh Zeinali Nasrabadi; Hamideh Ahankar; Katarzyna Ślepokura; Tadeusz Lis; Ali Kazami Babaheydari

Volume 4, Issue 8 , August 2022, , Pages 759-767

https://doi.org/10.22034/ecc.2022.328320.1320

Abstract
  Single crystal X-ray structure analyses of 3-Hydroxyl-1,7,7-trimethyl-3-[5-(4-methyl phenyl)-1,3,4-oxadiazol-2-yl]bicycle [2.2.1] heptan-2-one was performed. In addition, the computational ...  Read More
Honey and royal jelly natural products as possible antiviral nominations to combat SARS-CoV-2 main protease
Honey and royal jelly natural products as possible antiviral nominations to combat SARS-CoV-2 main protease

Rasool Amirkhani; Armin Zarei; Mahdi Gholampour; Hasan Tavakoli; Ali Ramazani

Volume 4, Issue 6 , June 2022, , Pages 567-579

https://doi.org/10.22034/ecc.2022.320071.1279

Abstract
  The new type of coronavirus called Severe Acute Respiratory Corona Virus-2 (SARS-CoV-2) has spread over the globe, left the world in lockdown, and taken more lives globally. Hence, ...  Read More
Domination topological properties of some chemical structures using φp-polynomial approach
Domination topological properties of some chemical structures using φp-polynomial approach

Hanan Ahmed; Mohammad Reza Farahani; Anwar Alwardi; Ruby Salestina M

Volume 3, Issue 4 , April 2021, , Pages 210-218

https://doi.org/10.22034/ecc.2021.271992.1133

Abstract
  φp -Polynomial is one way to represent a graph algebraically, and it has a major role in theoretical chemistry. It is used in the calculation of the exact values of many topological ...  Read More
Nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer: DFT approach
Nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer: DFT approach

Mahmoud Mirzaei; Oguz Gulseren; Mohammad Rafienia; Amirhossein Zare

Volume 3, Issue 3 , March 2021, , Pages 154-161

https://doi.org/10.22034/ecc.2021.269256.1126

Abstract
  Density functional theory (DFT) calculations were performed to investigate a nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer. To this aim, an oxidized ...  Read More
In silico investigation of nanocarbon biosensors for diagnosis of COVID-19
In silico investigation of nanocarbon biosensors for diagnosis of COVID-19

Kun Harismah; Mahmoud Mirzaei; Muhammad Dai; Zahra Roshandel; Elham Salarrezaei

Volume 3, Issue 2 , February 2021, , Pages 95-102

https://doi.org/10.22034/ecc.2021.267226.1120

Abstract
  In this work, advantages of applications of nanocarbon materials were investigated for diagnosis purpose of coronavirus disease 2019 (COVID-19). To do so, interactions of four representative ...  Read More
Weighted entropies of HAC5C7[p;q] nanotube
Weighted entropies of HAC5C7[p;q] nanotube

Farkhanda Afzal; Faiza Afzal; Deeba Afzal; Mohammad Reza Farahani; Zahid Hussain; Murat Cancan

Volume 3, Issue 1 , January 2021, , Pages 1-5

https://doi.org/10.22034/ecc.2021.119835

Abstract
  The aim of this article was to compute weighted entropy of some well-known nanostructure HAC5C7[p;q]. We applied probability density function to formulate entropy by taking different ...  Read More
Weighted entropies of Tuc5c8[P;Q] nanotube with the degree based topological indices as weights
Weighted entropies of Tuc5c8[P;Q] nanotube with the degree based topological indices as weights

Farkhanda Afzal; Faiza Afzal; Deeba Afzal; Mohammad Reza Farahani; Murat Cancan; Suleyman Ediz

Volume 3, Issue 1 , January 2021, , Pages 14-18

https://doi.org/10.22034/ecc.2021.120281

Abstract
  The entropy of a graph is a function depending both on the graph itself and on a probability distribution on its vertex set. This graph function originated in the problem of source ...  Read More
Single crystal X-Ray structure and DFT-D3 studies on 2-amino-4-(2,4-dichlorophenyl)-6-phenylnicotinonitrile
Single crystal X-Ray structure and DFT-D3 studies on 2-amino-4-(2,4-dichlorophenyl)-6-phenylnicotinonitrile

Zahra Hosseinzadeh; Mohammad Khavani; Ali Ramazani; Hamideh Ahankar; Vasyl Kinzhybalo

Volume 3, Issue 1 , January 2021, , Pages 35-44

https://doi.org/10.22034/ecc.2020.250966.1079

Abstract
  The crystal structure of 2-amino-4-(2,4-dichlorophenyl)-6 phenylnicotinonitrile (ADPN) was determined by single crystal X-ray diffraction. The crystal structure showed two independent ...  Read More
M-polynomial and degree-based topological indices and line graph of hex board graph
M-polynomial and degree-based topological indices and line graph of hex board graph

Shahid Amin; Muhammad Aziz Ur Rehman; Mehmet Serif Aldemir; Murat Cancan; Mohammad Reza Farahani

Volume 2, Issue 12 , December 2020, , Pages 1156-1163

https://doi.org/10.22034/ecc.2020.255143.1094

Abstract
  A topological index (TI) is a positive real number associated with the graph of molecule and remains invariant up to graph isomorphism. Until now, several TIs are defined and there ...  Read More
The first and second Zagreb polynomial and the forgotten polynomial of Cm×Cn
The first and second Zagreb polynomial and the forgotten polynomial of Cm×Cn

Farkhanda Afzal; Deeba Afzal; Abdul Qudair Baig; Mohammad Reza Farahani; Murat Cancan; Süleyman Ediz

Volume 2, Issue 12 , December 2020, , Pages 1183-1187

https://doi.org/10.22034/ecc.2020.256293.1097

Abstract
  In this paper, the 1st and 2nd Zagreb polynomials and the forgotten polynomial of Cm×Cn were computed. Some degree-based topological indices such as 1st and 2nd multiple Zagreb ...  Read More
Leap indices and their polynomials of the derived graph of the subdivision of certain polyphenyls
Leap indices and their polynomials of the derived graph of the subdivision of certain polyphenyls

Fatima Asif; Zohaib Zahid; Mohammad Reza Farahani; Murat Cancan; Suleyman Ediz

Volume 2, Issue 12 , December 2020, , Pages 1195-1201

https://doi.org/10.22034/ecc.2020.258210.1104

Abstract
  Topological indices are real (numerical) values which are associated with chemical compositions to correlate with chemical structure with different physical properties, chemical and ...  Read More
Multiplicative degree-based topological indices and line graph of hex board graph
Multiplicative degree-based topological indices and line graph of hex board graph

Shahid Amin; Muhammad Aziz Ur Rehman; Mohammad Reza Farahani; Murat Cancan; Mehmet Serif Aldemir

Volume 2, Issue 11 , November 2020, , Pages 1137-1145

https://doi.org/10.22034/ecc.2020.255142.1093

Abstract
  Mathematical chemistry is the area of research in mathematics, in which problems of chemistry are solved by utilizing techniques of mathematics. In mathematical chemistry, a number ...  Read More
Feasibility of enantiomeric separation of racemic compounds using a simple method: Theoretical investigation of anion ability to conglomerate crystal formation of ketamine salts
Feasibility of enantiomeric separation of racemic compounds using a simple method: Theoretical investigation of anion ability to conglomerate crystal formation of ketamine salts

Nabi Javadi; Sepideh Habibzadeh; Mohammadreza Aallaei; Koroush Adib; Seyed Mahdi Atifeh

Volume 2, Issue 10 , October 2020, , Pages 1050-1058

https://doi.org/10.22034/ecc.2020.246724.1070

Abstract
  In the pharmaceutical industry, there is a special interest in the resolution of chiral compounds to obtain enantiopure drugs. Conglomerate mixture is of considerable interest, since ...  Read More
The eccentric connectivity index of polycyclic aromatic hydrocarbons (PAHs)
The eccentric connectivity index of polycyclic aromatic hydrocarbons (PAHs)

Mehdi Alaeiyan; Chidambaram Natarajan; G Sathiamoorthy; Mohammad Reza Farahani

Volume 2, Issue 6 , June 2020, , Pages 646-651

https://doi.org/10.33945/SAMI/ECC.2020.6.1

Abstract
  Mathematical chemistry is the area of research engaged in new application of Mathematics in Chemistry. Major areas of research in mathematical chemistry include chemical graph theory. ...  Read More
Computation of bond incident degree (BID) indices of complex structures in drugs
Computation of bond incident degree (BID) indices of complex structures in drugs

Jia-Bao Liu; Abdul Qudair Baig; Muhammad Imran; Waqas Khalid; Muhammad Saeed; Mohammad Reza Farahani

Volume 2, Issue 6 , June 2020, , Pages 672-679

https://doi.org/10.33945/SAMI/ECC.2020.6.4

Abstract
  The molecular topological descriptors are the numerical in-variants of a molecular graph and are very useful and efficient to predict their bioactivity. Dendrimers are highly branched ...  Read More
Eccentric connectivity indices of titania nanotubes TiO2[m;n]
Eccentric connectivity indices of titania nanotubes TiO2[m;n]

Zaheer Ahmad; Maria Naseem; Muhammad Kamran Jamil; Shaohui Wang; Muhammad Faisal Nadeem

Volume 2, Issue 6 , June 2020, , Pages 712-721

https://doi.org/10.33945/SAMI/ECC.2020.6.8

Abstract
  The eccentric connectivity index ECI is a chemical structure descriptor that is currently being used for modeling of biological activities of a chemical compound. This index has been ...  Read More
Study of some topological invariants of subdivided mk graphs
Study of some topological invariants of subdivided mk graphs

Farkhanda Afzal; Mustafa Naeem; Faryal Chaudhry; Deeba Afzal

Volume 2, Issue 6 , June 2020, , Pages 731-738

https://doi.org/10.22034/ecc.2020.105442

Abstract
  An mk-graph of a graph G can be defined by taking m≥2 copies G1,..., Gm of a graph G in which every vertex ut of copy Gt is adjacent to a corresponding vertex vs of copy Gs. An mk-graph ...  Read More