Volume 28, Issue 2

Search all Molecular Diversity articles

April 2024

29 articles in this issue

Prediction of probability distributions of molecular properties: towards more efficient virtual screening and better understanding of compound representations
Jarosław Duda
Sabina Podlewska
Original Article 31 December 2022 Pages: 437 - 448
Effect of platelet exosomes loaded with doxorubicin as a targeted therapy on triple-negative breast cancer cells
Dilara Uslu
Burcin Irem Abas
Ozge Cevik
Original Article 28 December 2022 Pages: 449 - 460
Synthesis, antifungal activity and mechanism of action of novel chalcone derivatives containing 1,2,4-triazolo-[3,4-b]-1,3,4-thiadiazole
Wenliang Zhan
Ran Zhou
Wei Xue
Original Article 25 March 2023 Pages: 461 - 474
In silico investigation of falcipain-2 inhibition by hybrid benzimidazole-thiosemicarbazone antiplasmodial agents: A molecular docking, molecular dynamics simulation, and kinetics study
Nyiang Kennet Nkungli
Aymard Didier Tamafo Fouegue
Julius Numbonui Ghogomu
Original Article 09 January 2023 Pages: 475 - 496
Integration of fingerprint-based similarity searching and kernel-based partial least squares analysis to predict inhibitory activity against CSK, HER2, JAK1, JAK2, and JAK3
Hemantkumar Deokar
Mrunalini Deokar
John K. Buolamwini
Original Article 17 January 2023 Pages: 497 - 507
Spectroscopic, crystal structure and DFT-assisted studies of some nickel(II) chelates of a heterocyclic-based NNO donor aroylhydrazone: in vitro DNA binding and docking studies
Yamuna Nair
Francis Joy
Sultan Erkan
Original Article 19 January 2023 Pages: 509 - 530
A structure-based virtual high-throughput screening, molecular docking, molecular dynamics and MM/PBSA study identified novel putative drug-like dual inhibitors of trypanosomal cruzain and rhodesain cysteine proteases
Chatchakorn Eurtivong
Collin Zimmer
Avninder S. Bhambra
Original Article 08 January 2023 Pages: 531 - 551
Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds
Trung Hai Nguyen
Quynh Mai Thai
Huong Thi Thu Phung
Original Article 24 February 2023 Pages: 553 - 561
New antiproliferative 3-substituted oxindoles inhibiting EGFR/VEGFR-2 and tubulin polymerization
Hend A. A. Ezelarab
Taha F. S. Ali
Heba A. Hassan
Original Article Open access 15 February 2023 Pages: 563 - 580
Therapeutic target mapping from the genome of Kingella negevensis and biophysical inhibition assessment through PNP synthase binding with traditional medicinal compounds
Zarrin Basharat
Zainab Murtaza
Alotaibi Meshal
Original Article 16 January 2023 Pages: 581 - 594
Design, synthesis, and anticancer evaluation of 1-benzo[1,3]dioxol-5-yl-3-N-fused heteroaryl indoles
Chun-Hsu Yao
Mine-Hsine Wu
Jinq-Chyi Lee
Original Article 03 February 2023 Pages: 595 - 608
Clarifying the mechanism of apigenin against blood–brain barrier disruption in ischemic stroke using systems pharmacology
Xu Wang
ZiQiao Yu
Jinhua Li
Original Article 22 March 2023 Pages: 609 - 630
Decoding the mechanism of earthworm extract against wounds: an integrated metabolomics and network pharmacology study
Dong Wang
Zhen Ruan
Axue Ma
Original Article 27 January 2023 Pages: 631 - 647
Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors
Bharti Devi
Sumukh Satyanarayana Vasishta
Rajnish Kumar
Original Article 06 February 2023 Pages: 649 - 669
Discovery of novel BRD4-BD2 inhibitors via in silico approaches: QSAR techniques, molecular docking, and molecular dynamics simulations
Jian-Bo Tong
Xue-Chun Xiao
Yuan Liu
Original Article 11 February 2023 Pages: 671 - 692
Design and synthesis of some novel hybrid molecules based on 4-thiazolidinone bearing pyridine-pyrazole scaffolds: molecular docking and molecular dynamics simulations of its major constituent onto DNA gyrase inhibition
Nisheeth C. Desai
Dharmpalsinh J. Jadeja
B. P. Dave
Original Article 08 February 2023 Pages: 693 - 709
In silico identification of a promising inhibitor of Fusarium oxysporum f. sp. Lycopersici, Secreted in Xylem 1 protein
Anuranjan Singh Rathore
Krishna Kant Gupta
Sam Aldrin Chandran
Original Article 03 February 2023 Pages: 711 - 725
Unravelling the anti-inflammatory mechanism of Allium cepa: an integration of network pharmacology and molecular docking approaches
Victor Omoboyede
Olugbenga Samson Onile
Tayo Alex Adekiya
Original Article 03 March 2023 Pages: 727 - 747
Environmentally benign synthesis of unsymmetrical ureas and their evaluation as potential HIV-1 protease inhibitors via a computational approach
Tsenbeni N. Lotha
Kikoleho Richa
Latonglila Jamir
Original Article 15 February 2023 Pages: 749 - 763
Discovery of potent inhibitors targeting Glutathione S-transferase of Wuchereria bancrofti: a step toward the development of effective anti-filariasis drugs
Muthusamy Sureshan
Dhamodharan Prabhu
Kadhirvel Saraboji
Original Article 16 February 2023 Pages: 765 - 785
Discovery of potential quality markers of Fritillariae thunbergii bulbus in pneumonia by combining UPLC-QTOF-MS, network pharmacology, and molecular docking
Aizhen Zhou
Xudong Li
Juan Wang
Original Article 26 February 2023 Pages: 787 - 804
Design, synthesis and antifungal activity of novel amide derivatives containing a pyrrolidine moiety as potential succinate dehydrogenase inhibitors
Xin Luo
Yifang Chen
Jixiang Chen
Original Article 14 February 2023 Pages: 805 - 816
An investigation of binding interactions of tumor-targeted peptide conjugated polyphenols with the kinase domain of ephrin B4 and B2 receptors
Saige M. Mitchell
Ryan M. Heise
Ipsita A. Banerjee
Original Article 27 February 2023 Pages: 817 - 849
Evaluation of the interaction between potent small molecules against the Nipah virus Glycoprotein in Malaysia and Bangladesh strains, accompanied by the human Ephrin-B2 and Ephrin-B3 receptors; a simulation approach
Maryam Ebrahimi
Mahdi Alijanianzadeh
OriginalPaper 20 February 2023 Pages: 851 - 874
Synthesis, antitumor evaluation and computational study of thiazolidinone derivatives of dehydroabietic acid-based B ring-fused-thiazole
Nai-Yuan Chen
Cui-Ping Li
Hong-Fei Huang
Original Article 02 March 2023 Pages: 875 - 888
Synthesis, characterization, molecular docking studies of Mn(II)Prolinedithiocarbamate and its potential as anticancer agents
Sulistiani Jarre
Indah Raya
Santi Santi
Original Article 13 March 2023 Pages: 889 - 900
Recent advances in the area of plant-based anti-cancer drug discovery using computational approaches
Agneesh Pratim Das
Subhash Mohan Agarwal
Comprehensive Review 21 January 2023 Pages: 901 - 925
Developments of pyridodipyrimidine heterocycles and their biological activities
Mohamed M. Hammouda
Khaled M. Elattar
Amany M. A. Osman
Comprehensive Review 25 February 2023 Pages: 927 - 964
Synthetic, biological and optoelectronic properties of phenoxazine and its derivatives: a state of the art review
Chandrita Sadhu
Amrit Krishna Mitra
Short review 09 February 2023 Pages: 965 - 1007

Volume 28, Issue 2

Prediction of probability distributions of molecular properties: towards more efficient virtual screening and better understanding of compound representations

Effect of platelet exosomes loaded with doxorubicin as a targeted therapy on triple-negative breast cancer cells

Synthesis, antifungal activity and mechanism of action of novel chalcone derivatives containing 1,2,4-triazolo-[3,4-b]-1,3,4-thiadiazole

In silico investigation of falcipain-2 inhibition by hybrid benzimidazole-thiosemicarbazone antiplasmodial agents: A molecular docking, molecular dynamics simulation, and kinetics study

Integration of fingerprint-based similarity searching and kernel-based partial least squares analysis to predict inhibitory activity against CSK, HER2, JAK1, JAK2, and JAK3

Spectroscopic, crystal structure and DFT-assisted studies of some nickel(II) chelates of a heterocyclic-based NNO donor aroylhydrazone: in vitro DNA binding and docking studies

A structure-based virtual high-throughput screening, molecular docking, molecular dynamics and MM/PBSA study identified novel putative drug-like dual inhibitors of trypanosomal cruzain and rhodesain cysteine proteases

Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds

New antiproliferative 3-substituted oxindoles inhibiting EGFR/VEGFR-2 and tubulin polymerization

Therapeutic target mapping from the genome of Kingella negevensis and biophysical inhibition assessment through PNP synthase binding with traditional medicinal compounds

Design, synthesis, and anticancer evaluation of 1-benzo[1,3]dioxol-5-yl-3-N-fused heteroaryl indoles

Clarifying the mechanism of apigenin against blood–brain barrier disruption in ischemic stroke using systems pharmacology

Decoding the mechanism of earthworm extract against wounds: an integrated metabolomics and network pharmacology study

Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors

Discovery of novel BRD4-BD2 inhibitors via in silico approaches: QSAR techniques, molecular docking, and molecular dynamics simulations

Design and synthesis of some novel hybrid molecules based on 4-thiazolidinone bearing pyridine-pyrazole scaffolds: molecular docking and molecular dynamics simulations of its major constituent onto DNA gyrase inhibition

In silico identification of a promising inhibitor of Fusarium oxysporum f. sp. Lycopersici, Secreted in Xylem 1 protein

Unravelling the anti-inflammatory mechanism of Allium cepa: an integration of network pharmacology and molecular docking approaches

Environmentally benign synthesis of unsymmetrical ureas and their evaluation as potential HIV-1 protease inhibitors via a computational approach

Discovery of potent inhibitors targeting Glutathione S-transferase of Wuchereria bancrofti: a step toward the development of effective anti-filariasis drugs

Discovery of potential quality markers of Fritillariae thunbergii bulbus in pneumonia by combining UPLC-QTOF-MS, network pharmacology, and molecular docking

Design, synthesis and antifungal activity of novel amide derivatives containing a pyrrolidine moiety as potential succinate dehydrogenase inhibitors

An investigation of binding interactions of tumor-targeted peptide conjugated polyphenols with the kinase domain of ephrin B4 and B2 receptors

Evaluation of the interaction between potent small molecules against the Nipah virus Glycoprotein in Malaysia and Bangladesh strains, accompanied by the human Ephrin-B2 and Ephrin-B3 receptors; a simulation approach

Synthesis, antitumor evaluation and computational study of thiazolidinone derivatives of dehydroabietic acid-based B ring-fused-thiazole

Synthesis, characterization, molecular docking studies of Mn(II)Prolinedithiocarbamate and its potential as anticancer agents

Recent advances in the area of plant-based anti-cancer drug discovery using computational approaches

Developments of pyridodipyrimidine heterocycles and their biological activities

Synthetic, biological and optoelectronic properties of phenoxazine and its derivatives: a state of the art review

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