Volume 26, Issue 3

Search all Molecular Diversity articles

June 2022

35 articles in this issue

Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents
Mushtaq Ahmad Wani
Kuldeep K. Roy
Original Article 10 June 2021 Pages: 1345 - 1356
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Discovery of ( ±)-3-(1 H -pyrazol-1-yl)-6,7-dihydro-5 H -[1,2,4]triazolo[3,4- b ][1,3,4] thiadiazine derivatives with promising in vitro anticoronavirus and antitumoral activity
Parameshwara Chary Jilloju
Leentje Persoons
Rajeswar Rao Vedula
Original Article 24 June 2021 Pages: 1357 - 1371
New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach
Henrique S. Fernandes
Sérgio F. Sousa
Nuno M. F. S. A. Cerqueira
Original Article 24 June 2021 Pages: 1373 - 1381
Machine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases
Yudith Cañizares-Carmenate
Karel Mena-Ulecia
Juan A. Castillo-Garit
Original Article 03 July 2021 Pages: 1383 - 1397
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Prospect of Anterior Gradient 2 homodimer inhibition via repurposing FDA-approved drugs using structure-based virtual screening
Shafi Ullah
Shafi Ullah Khan
Abdul Wadood
Original Article 28 June 2021 Pages: 1399 - 1409
Type II c-Met inhibitors: molecular insight into crucial interactions for effective inhibition
Tahereh Damghani
Maryam Elyasi
Somayeh Ghazi
Original Article 11 July 2021 Pages: 1411 - 1423
Green synthesis of some 3-(α,α-diarylmethyl)indoles by bio-nanocomposite from embedding L–histidinium trichloroacetate ionic liquid on functionalized magnetite (L–His⁺CCl₃CO₂⁻@PEG@SiO₂–nano Fe₃O₄)
Kobra Nikoofar
Narges Saheb Ekhtiari
Original Article 23 July 2021 Pages: 1425 - 1439
Ionic liquid as an effective green media for the synthesis of (5Z, 8Z)-7H-pyrido[2,3-d]azepine derivatives and recycable Fe3O4/TiO2/multi-wall cabon nanotubes magnetic nanocomposites as high performance organometallic nanocatalyst
Tayyebeh Kohestani
S. Zahra Sayyed-Alangi
Mohammad T. Baei
Original Article 24 July 2021 Pages: 1441 - 1454
Improved machine learning scoring functions for identification of Electrophorus electricus’s acetylcholinesterase inhibitors
Ankit Ganeshpurkar
Ravi Singh
Sushil Kumar Singh
Original Article 30 July 2021 Pages: 1455 - 1479
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
5-Oxo-hexahydroquinoline and 5-oxo-tetrahydrocyclopentapyridine derivatives as promising antiproliferative agents with potential apoptosis-inducing capacity
Sara Ranjbar
Mehdi Khoshneviszadeh
Omidreza Firuzi
Original Article 20 October 2021 Pages: 1481 - 1500
Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer’s disease
G. Dhamodharan
C. Gopi Mohan
Original Article 29 July 2021 Pages: 1501 - 1517
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Synthesis, crystal structure, cholinesterase inhibitory activity, evaluation of insecticidal activities, and computational studies of new phosphonic acids
Khodayar Gholivand
Fahimeh Mohammadpanah
Roohollah Roohzadeh
Original Article 05 August 2021 Pages: 1519 - 1530
EGFRisopred: a machine learning-based classification model for identifying isoform-specific inhibitors against EGFR and HER2
Ravi Saini
Subhash Mohan Agarwal
Original Article 03 August 2021 Pages: 1531 - 1543
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
The role of folic acid in inducing of apoptosis by zinc(II) complex in ovary and cervix cancer cells
Chuanrong Yu
Mostafa Heidari Majd
Pouya Karimi
Original Article 20 August 2021 Pages: 1545 - 1555
Sulfonated magnetic sugarcane bagasse as an efficient natural polymer-based catalyst for the synthesis of nitrogen-containing heterocyclic rings in water
Fahimeh Kazeminava
Ziba Tavakoli
Original Article 30 March 2022 Pages: 1557 - 1566
Exploring the cause of the dual allosteric targeted inhibition attaching to allosteric sites enhancing SHP2 inhibition
Ma Yangchun
Yang WenYu
Wang RunLing
Original Article 02 August 2021 Pages: 1567 - 1580
Novel heterocyclic 1,3,4-oxadiazole derivatives of fluoroquinolones as a potent antibacterial agent: Synthesis and computational molecular modeling
Tejeswara Rao Allaka
Bhaskar Kummari
Jaya Shree Anireddy
Original Article 02 August 2021 Pages: 1581 - 1596
Prediction of antischistosomal small molecules using machine learning in the era of big data
Samuel K. Kwofie
Kwasi Agyenkwa-Mawuli
Michael D. Wilson
Original Article 05 August 2021 Pages: 1597 - 1607
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Amphetamine-type stimulants (ATS) drug classification using shallow one-dimensional convolutional neural network
Norfadzlia Mohd Yusof
Azah Kamilah Muda
Ramon Carbo-Dorca
Original Article 02 August 2021 Pages: 1609 - 1619
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
A Dimroth rearrangement approach for the synthesis of selenopheno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidines with cytotoxic activity on breast cancer cells
Omid Kohandel
Seddigheh Sheikhi-Mohammareh
Ali Shiri
Original Article 06 August 2021 Pages: 1621 - 1633
Anti-Ebola: an initiative to predict Ebola virus inhibitors through machine learning
Akanksha Rajput
Manoj Kumar
Original Article 06 August 2021 Pages: 1635 - 1644
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 M^pro
Anbuselvam Mohan
Nicole Rendine
Venkateswara Rao Talluri
Original Article 04 September 2021 Pages: 1645 - 1661
An efficient domino strategy for synthesis of 3-substituted 4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridine derivatives in water
Xiaopeng Yang
Chunmei Li
Chenze Qi
Original Article 19 August 2021 Pages: 1663 - 1674
Drug repositioning for anti-tuberculosis drugs: an in silico polypharmacology approach
Sita Sirisha Madugula
Selvaraman Nagamani
G. Narahari Sastry
Original Article 01 September 2021 Pages: 1675 - 1695
Structure-based identification of galectin-1 selective modulators in dietary food polyphenols: a pharmacoinformatics approach
Shovonlal Bhowmick
Achintya Saha
Md Ataul Islam
Original Article Open access 05 September 2021 Pages: 1697 - 1714
Building 2D classification models and 3D CoMSIA models on small-molecule inhibitors of both wild-type and T790M/L858R double-mutant EGFR
Donghui Huo
Hongzhao Wang
Aixia Yan
Original Article 12 October 2021 Pages: 1715 - 1730
Exploring targets and signaling pathways of paeonol involved in relieving inflammation based on modern technology
Jian-hong Qi
Fang-xu Dong
Xiao-long Wang
Original Article 31 August 2021 Pages: 1731 - 1742
Thiazolidine-2,4-dione-linked ciprofloxacin derivatives with broad-spectrum antibacterial, MRSA and topoisomerase inhibitory activities
Hossameldin A. Aziz
Ahmed M. M. El-Saghier
Mai E. Shoman
Original Article 29 August 2021 Pages: 1743 - 1759
Application of NMI-TfCl-mediated amide bond formation in the synthesis of biologically relevant oxadiazole derivatives employing less basic (hetero)aryl amines
Merla Arjuna Rajendra
Muhammad Naseem
Karickal Raman Haridas
Short Communication 22 July 2021 Pages: 1761 - 1767
Urea hydrogen peroxide-initiated synthesis of pyranopyrazoles through oxidative coupling under base- and metal-free conditions by physical grinding method
Pratibha Verma
Swati Chauhan
Vandana Srivastava
Short Communication 27 August 2021 Pages: 1769 - 1777
Exploration of chalcones and related heterocycle compounds as ligands of adenosine receptors: therapeutics development
Chrisna Matthee
Gisella Terre’Blanche
Helena D. Janse van Rensburg
Comprehensive review 27 June 2021 Pages: 1779 - 1821
Evaluation of the target-specific therapeutic potential of herbal compounds for the treatment of cancer
Shobha Upreti
Satish Chandra Pandey
Mukesh Samant
Comprehensive review 08 July 2021 Pages: 1823 - 1835
Recent trends in the chemistry of Sandmeyer reaction: a review
Rabia Akhtar
Ameer Fawad Zahoor
Kulsoom Ghulam Ali
Comprehensive review 20 August 2021 Pages: 1837 - 1873
The role of machine learning method in the synthesis and biological ınvestigation of heterocyclic compounds
Arif Mermer
Short review 20 October 2021 Pages: 1875 - 1892
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries
Chandrabose Selvaraj
Ishwar Chandra
Sanjeev Kumar Singh
Short review 23 October 2021 Pages: 1893 - 1913

Volume 26, Issue 3

Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents

Discovery of ( ±)-3-(1 H -pyrazol-1-yl)-6,7-dihydro-5 H -[1,2,4]triazolo[3,4- b ][1,3,4] thiadiazine derivatives with promising in vitro anticoronavirus and antitumoral activity

New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach

Machine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases

Prospect of Anterior Gradient 2 homodimer inhibition via repurposing FDA-approved drugs using structure-based virtual screening

Type II c-Met inhibitors: molecular insight into crucial interactions for effective inhibition

Green synthesis of some 3-(α,α-diarylmethyl)indoles by bio-nanocomposite from embedding L–histidinium trichloroacetate ionic liquid on functionalized magnetite (L–His⁺CCl₃CO₂⁻@PEG@SiO₂–nano Fe₃O₄)

Ionic liquid as an effective green media for the synthesis of (5Z, 8Z)-7H-pyrido[2,3-d]azepine derivatives and recycable Fe3O4/TiO2/multi-wall cabon nanotubes magnetic nanocomposites as high performance organometallic nanocatalyst

Improved machine learning scoring functions for identification of Electrophorus electricus’s acetylcholinesterase inhibitors

5-Oxo-hexahydroquinoline and 5-oxo-tetrahydrocyclopentapyridine derivatives as promising antiproliferative agents with potential apoptosis-inducing capacity

Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer’s disease

Synthesis, crystal structure, cholinesterase inhibitory activity, evaluation of insecticidal activities, and computational studies of new phosphonic acids

EGFRisopred: a machine learning-based classification model for identifying isoform-specific inhibitors against EGFR and HER2

The role of folic acid in inducing of apoptosis by zinc(II) complex in ovary and cervix cancer cells

Sulfonated magnetic sugarcane bagasse as an efficient natural polymer-based catalyst for the synthesis of nitrogen-containing heterocyclic rings in water

Exploring the cause of the dual allosteric targeted inhibition attaching to allosteric sites enhancing SHP2 inhibition

Novel heterocyclic 1,3,4-oxadiazole derivatives of fluoroquinolones as a potent antibacterial agent: Synthesis and computational molecular modeling

Prediction of antischistosomal small molecules using machine learning in the era of big data

Amphetamine-type stimulants (ATS) drug classification using shallow one-dimensional convolutional neural network

A Dimroth rearrangement approach for the synthesis of selenopheno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidines with cytotoxic activity on breast cancer cells

Anti-Ebola: an initiative to predict Ebola virus inhibitors through machine learning

Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 M^pro

An efficient domino strategy for synthesis of 3-substituted 4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridine derivatives in water

Drug repositioning for anti-tuberculosis drugs: an in silico polypharmacology approach

Structure-based identification of galectin-1 selective modulators in dietary food polyphenols: a pharmacoinformatics approach

Building 2D classification models and 3D CoMSIA models on small-molecule inhibitors of both wild-type and T790M/L858R double-mutant EGFR

Exploring targets and signaling pathways of paeonol involved in relieving inflammation based on modern technology

Thiazolidine-2,4-dione-linked ciprofloxacin derivatives with broad-spectrum antibacterial, MRSA and topoisomerase inhibitory activities

Application of NMI-TfCl-mediated amide bond formation in the synthesis of biologically relevant oxadiazole derivatives employing less basic (hetero)aryl amines

Urea hydrogen peroxide-initiated synthesis of pyranopyrazoles through oxidative coupling under base- and metal-free conditions by physical grinding method

Exploration of chalcones and related heterocycle compounds as ligands of adenosine receptors: therapeutics development

Evaluation of the target-specific therapeutic potential of herbal compounds for the treatment of cancer

Recent trends in the chemistry of Sandmeyer reaction: a review

The role of machine learning method in the synthesis and biological ınvestigation of heterocyclic compounds

Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries

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