Volume 33, Issue 5

Search all Structural Chemistry articles

October 2022

Application of chem-bioinformatic, chemometric, and machine learning

Issue Editor:

Kunal Roy

28 articles in this issue

Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
Kunal Roy
Editorial 01 July 2022 Pages: 1389 - 1390
A computational evaluation of FDA medicines’ ability to inhibit hypoxia-inducible factor prolyl hydroxylase-2 (PHD-2) for acute respiratory distress syndrome
Jaikanth Chandrasekaran
Jayasudha Balasubramaniam
Original Research 09 July 2022 Pages: 1391 - 1407
Integrated computational approach towards repurposing of antimalarial drug against SARS-CoV-2 main protease
Neelutpal Gogoi
Purvita Chowdhury
Bhaskarjyoti Gogoi
Original Research 27 May 2022 Pages: 1409 - 1422
Phytochemicals as potential inhibitors for COVID-19 revealed by molecular docking, molecular dynamic simulation and DFT studies
Vinduja Puthanveedu
Karuvanthodi Muraleedharan
Original Research 13 June 2022 Pages: 1423 - 1443
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
Abd. Kakhar Umar
James H. Zothantluanga
Dipak Chetia
Original Research 10 May 2022 Pages: 1445 - 1465
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
Fragment-based inhibitor design for SARS-CoV2 main protease
Priyanka Andola
Jishu Pagag
Lalitha Guruprasad
Original Research 04 July 2022 Pages: 1467 - 1487
Identification of some dietary flavonoids as potential inhibitors of TMPRSS2 through protein–ligand interaction studies and binding free energy calculations
Jibin K. Varughese
Kavitha J
Abi T. G
Original Research 25 May 2022 Pages: 1489 - 1502
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease
Yufei Feng
Xiaoning Cheng
Wenxin Liu
Original Research 11 May 2022 Pages: 1503 - 1515
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
In silico bioprospecting of taraxerol as a main protease inhibitor of SARS-CoV-2 to develop therapy against COVID-19
Somdutt Mujwar
Ranjit K. Harwansh
Original Research 28 April 2022 Pages: 1517 - 1528
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
Identification of novel TMPRSS2 inhibitors against SARS-CoV-2 infection: a structure-based virtual screening and molecular dynamics study
Suman Manandhar
K. Sreedhara Ranganath Pai
Garikapati Kusuma Kumari
Original Research 23 March 2022 Pages: 1529 - 1541
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
On the quest of small molecules that can mimic Psalmotoxin-1, the most powerful peptidic modulator of the acid sensing channel ASIC1a
Francesco Pietra
Original Research 28 May 2022 Pages: 1543 - 1551
Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics
Ahmed O. Mohammed
Mazin I. Abo-Idrees
Abdulrahim A. Alzain
Original Research 27 June 2022 Pages: 1553 - 1567
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
Towards the discovery of potential RdRp inhibitors for the treatment of COVID-19: structure guided virtual screening, computational ADME and molecular dynamics study
Aftab Alam
Gopal Prasad Agrawal
Mohammed Faiz Arshad
Original Research 02 June 2022 Pages: 1569 - 1583
Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2
Vidya Niranjan
Anagha Shamsundar Setlur
Sinosh Skariyachan
Review Article 03 August 2022 Pages: 1585 - 1608
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
Suman Manandhar
K Sreedhara Ranganath Pai
Garikapati Kusuma Kumari
Original Research 21 June 2022 Pages: 1609 - 1617
Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study
Jignesh Prajapati
Rohit Patel
Dweipayan Goswami
Original Research 08 April 2022 Pages: 1619 - 1643
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions
Aso Hameed Hasan
Narmin Hamaamin Hussen
Sankaranarayanan Murugesan
Original Research 06 July 2022 Pages: 1645 - 1665
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
Ossama Daoui
Souad Elkhattabi
Samir Chtita
Original Research 07 July 2022 Pages: 1667 - 1690
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors
Adriana Santos Costa
João Paulo Ataide Martins
Eduardo Borges de Melo
Original Research 06 July 2022 Pages: 1691 - 1706
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
Exploration of chalcones as 3-chymotrypsin-like protease (3CL^pro) inhibitors of SARS-CoV-2 using computational approaches
Thua-Phong Lam
Dac-Nhan Nguyen
Khac-Minh Thai
Original Research 05 July 2022 Pages: 1707 - 1725
In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations
Huda R. M. Rashdan
Aboubakr H. Abdelmonsef
Original Research Open access 15 June 2022 Pages: 1727 - 1739
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection
Priyanka De
Vinay Kumar
Jerzy Leszczynski
Original Research 07 June 2022 Pages: 1741 - 1753
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
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
Dipannita Santra
Smarajit Maiti
Original Research 04 August 2022 Pages: 1755 - 1769
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
Divya Shaji
Ryo Suzuki
Noriyuki Kurita
Original Research 01 August 2022 Pages: 1771 - 1788
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
Identification of SARS-CoV-2 inhibitors through phylogenetics and drug repurposing
Anamika Mishra
Viswajit Mulpuru
Nidhi Mishra
Original Research 26 July 2022 Pages: 1789 - 1797
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment
Samir Chtita
Romuald Tematio Fouedjou
Tahar Lakhlifi
Original Research 29 April 2022 Pages: 1799 - 1813
Assessment of activity of chalcone compounds as inhibitors of 3-chymotrypsin like protease (3CL^Pro) of SARS-CoV-2: in silico study
Shalini Mathpal
Tushar Joshi
Subhash Chandra
Original Research 07 February 2022 Pages: 1815 - 1831
Part of 1 collection:

Special Issue: Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research
Aldo Domenicano (1938–2022) — dedicated structural chemist, charter member of Structural Chemistry
Istvan Hargittai
OBITUARY 10 August 2022 Pages: 1833 - 1834

Volume 33, Issue 5

Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research

A computational evaluation of FDA medicines’ ability to inhibit hypoxia-inducible factor prolyl hydroxylase-2 (PHD-2) for acute respiratory distress syndrome

Integrated computational approach towards repurposing of antimalarial drug against SARS-CoV-2 main protease

Phytochemicals as potential inhibitors for COVID-19 revealed by molecular docking, molecular dynamic simulation and DFT studies

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

Fragment-based inhibitor design for SARS-CoV2 main protease

Identification of some dietary flavonoids as potential inhibitors of TMPRSS2 through protein–ligand interaction studies and binding free energy calculations

Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease

In silico bioprospecting of taraxerol as a main protease inhibitor of SARS-CoV-2 to develop therapy against COVID-19

Identification of novel TMPRSS2 inhibitors against SARS-CoV-2 infection: a structure-based virtual screening and molecular dynamics study

On the quest of small molecules that can mimic Psalmotoxin-1, the most powerful peptidic modulator of the acid sensing channel ASIC1a

Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics

Towards the discovery of potential RdRp inhibitors for the treatment of COVID-19: structure guided virtual screening, computational ADME and molecular dynamics study

Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2

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

Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study

In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions

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

SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors

Exploration of chalcones as 3-chymotrypsin-like protease (3CL^pro) inhibitors of SARS-CoV-2 using computational approaches

In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations

Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection

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

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

Identification of SARS-CoV-2 inhibitors through phylogenetics and drug repurposing

In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment

Assessment of activity of chalcone compounds as inhibitors of 3-chymotrypsin like protease (3CL^Pro) of SARS-CoV-2: in silico study

Aldo Domenicano (1938–2022) — dedicated structural chemist, charter member of Structural Chemistry

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