Volume 27, Issue 4

Search all Molecular Diversity articles

August 2023

26 articles in this issue

Synthesis, antileishmanial activity and molecular modeling of new 1-aryl/alkyl-3-benzoyl/cyclopropanoyl thiourea derivatives
Behnam Mohammadi-Ghalehbin
Jafar Abbasi Shiran
Nima Razzaghi-Asl
Original Article 24 August 2022 Pages: 1531 - 1545
Discovery of newer pyrazole derivatives with potential anti-tubercular activity via 3D-QSAR based pharmacophore modelling, virtual screening, molecular docking and molecular dynamics simulation studies
Palmi Modi
Shivani Patel
Mahesh Chhabria
Original Article 15 August 2022 Pages: 1547 - 1566
Design, synthesis, graph theoretical analysis and molecular modelling studies of novel substituted quinoline analogues as promising anti-breast cancer agents
Prachita Gauns Dessai
Shivani Prabhu Dessai
Kunjiappan Selvaraj
Original Article 17 August 2022 Pages: 1567 - 1586
Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease
Rajarshi Roy
Md Fulbabu Sk
Parimal Kar
Original Article 18 August 2022 Pages: 1587 - 1602
Chemical similarity of molecules with physiological response
Izudin Redžepović
Boris Furtula
Original Article 17 August 2022 Pages: 1603 - 1612
Modeling of MT. P495, an mRNA-based vaccine against the phosphate-binding protein PstS1 of Mycobacterium tuberculosis
Sazzad Shahrear
Abul Bashar Mir Md. Khademul Islam
Original Article 25 August 2022 Pages: 1613 - 1632
Computational design of PD-L1 small molecule inhibitors for cancer therapy
Jaikanth Chandrasekaran
Senthilkumar Elumalai
Panneerselvam Theivendren
Original Article 25 August 2022 Pages: 1633 - 1644
β-Sitosterol could serve as a dual inhibitor of Trypanosoma congolense sialidase and phospholipase A₂: in vitro kinetic analyses and molecular dynamic simulations
Suleiman Aminu
Ammar Usman Danazumi
Mohammed Auwal Ibrahim
Original Article 30 August 2022 Pages: 1645 - 1660
Homology modeling of Forkhead box protein C2: identification of potential inhibitors using ligand and structure-based virtual screening
Mayar Tarek Ibrahim
Jiyong Lee
Peng Tao
Original Article 01 September 2022 Pages: 1661 - 1674
How effective are ionization state-based QSPKR models at predicting pharmacokinetic parameters in humans?
Anish Gomatam
Blessy Joseph
Evans Coutinho
Original Article 11 October 2022 Pages: 1675 - 1687
Identification of potential inhibitors of Zika virus targeting NS3 helicase using molecular dynamics simulations and DFT studies
Shashank Shekher Mishra
Neeraj Kumar
Sourav Kalra
Original Article 05 September 2022 Pages: 1689 - 1701
Design and synthesis of benzimidazole derivatives as apoptosis-inducing agents by targeting Bcl-2 protein
Suleyman Ilhan
Çisil Çamli Pulat
Harika Atmaca
Original Article 05 September 2022 Pages: 1703 - 1712
Synthesis and characterization of novel acyl hydrazones derived from vanillin as potential aldose reductase inhibitors
Yeliz Demir
Feyzi Sinan Tokalı
Şükrü Beydemir
Original Article 14 September 2022 Pages: 1713 - 1733
Novel bis-ureido-substituted sulfaguanidines and sulfisoxazoles as carbonic anhydrase and acetylcholinesterase inhibitors
Nebih Lolak
Süleyman Akocak
Şükrü Beydemir
Original Article 22 September 2022 Pages: 1735 - 1749
Synthesis and molecular docking of new N4-piperazinyl ciprofloxacin hybrids as antimicrobial DNA gyrase inhibitors
Hamada H. H. Mohammed
Doaa Mohamed Elroby Ali
Gamal El-Din A. Abuo-Rahma
Original Article Open access 24 September 2022 Pages: 1751 - 1765
Design, combinatorial synthesis and cytotoxic activity of 2-substituted furo[2,3-d]pyrimidinone and pyrrolo[2,3-d]pyrimidinone library
Buer Song
Lifei Nie
Haji Akber Aisa
Original Article 05 October 2022 Pages: 1767 - 1783
Catalyst-free synthesis of acenaphthoindolopyrimidine derivatives
Nahale Kakavand
Mohammad Bayat
Yadollah Bayat
Original Article 20 September 2022 Pages: 1785 - 1793
Pharmacophoric analogs of sotorasib-entrapped KRAS G12C in its inactive GDP-bound conformation: covalent docking and molecular dynamics investigations
Abdul-Quddus Kehinde Oyedele
Abdeen Tunde Ogunlana
Temitope Isaac Adelusi
Original Article 21 October 2022 Pages: 1795 - 1807
Design, synthesis, and pharmacological evaluation of [1, 3] dioxolo-chromeno[2,3-b]pyridines as anti-seizure agents
Visarapu Malathi
Nissi Sharon
Vinod G. Ugale
Original Article 10 October 2022 Pages: 1809 - 1827
Designing a novel SOX9 based multi-epitope vaccine to combat metastatic triple-negative breast cancer using immunoinformatics approach
HemaNandini Rajendran Krishnamoorthy
Ramanathan Karuppasamy
Original Article 10 October 2022 Pages: 1829 - 1842
The regioselective one-pot four-component synthesis of novel functionalized 4H-pyrano[2, 3-b]quinoline derivatives using DABCO as a homogeneous organocatalyst
Masumeh Heydari
Ali Asghar Mohammadi
Mohammadreza Mosleh
Short Communication 07 September 2022 Pages: 1843 - 1851
Magnetically recoverable Fe₃O₄ nanocatalyst for the synthesis of biodynamically significant 1H-pyrazolo[1,2-b]phthalazine-5,10-diones derivatives and its DFT study
Mohd Danish Ansari
Hozeyfa Sagir
I. R. Siddiqui
Short Communication 07 October 2022 Pages: 1853 - 1866
Exploration of NMI-MsCl mediated amide bond formation for the synthesis of novel 3,5-substituted-1,2,4-oxadiazole derivatives: synthesis, evaluation of anti-inflammatory activity and molecular docking studies
B. Kulkarni
K. Manjunatha
K. Sunil
Short Communication 11 October 2022 Pages: 1867 - 1878
Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices
Abdul-Quddus Kehinde Oyedele
Abdeen Tunde Ogunlana
Tope Tunji Odunitan
Comprehensive review 04 September 2022 Pages: 1879 - 1903
Quinoline derivatives volunteering against antimicrobial resistance: rational approaches, design strategies, structure activity relationship and mechanistic insights
Nitish Kumar
Aanchal Khanna
Preet Mohinder Singh Bedi
Comprehensive review 05 October 2022 Pages: 1905 - 1934
Progress in programmed cell death-1/programmed cell death-ligand 1 pathway inhibitors and binding mode analysis
Xiaoyun Li
Qin Zeng
Zhongmei Jiang
Short Review 10 August 2022 Pages: 1935 - 1955

Volume 27, Issue 4

Synthesis, antileishmanial activity and molecular modeling of new 1-aryl/alkyl-3-benzoyl/cyclopropanoyl thiourea derivatives

Discovery of newer pyrazole derivatives with potential anti-tubercular activity via 3D-QSAR based pharmacophore modelling, virtual screening, molecular docking and molecular dynamics simulation studies

Design, synthesis, graph theoretical analysis and molecular modelling studies of novel substituted quinoline analogues as promising anti-breast cancer agents

Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease

Chemical similarity of molecules with physiological response

Modeling of MT. P495, an mRNA-based vaccine against the phosphate-binding protein PstS1 of Mycobacterium tuberculosis

Computational design of PD-L1 small molecule inhibitors for cancer therapy

β-Sitosterol could serve as a dual inhibitor of Trypanosoma congolense sialidase and phospholipase A₂: in vitro kinetic analyses and molecular dynamic simulations

Homology modeling of Forkhead box protein C2: identification of potential inhibitors using ligand and structure-based virtual screening

How effective are ionization state-based QSPKR models at predicting pharmacokinetic parameters in humans?

Identification of potential inhibitors of Zika virus targeting NS3 helicase using molecular dynamics simulations and DFT studies

Design and synthesis of benzimidazole derivatives as apoptosis-inducing agents by targeting Bcl-2 protein

Synthesis and characterization of novel acyl hydrazones derived from vanillin as potential aldose reductase inhibitors

Novel bis-ureido-substituted sulfaguanidines and sulfisoxazoles as carbonic anhydrase and acetylcholinesterase inhibitors

Synthesis and molecular docking of new N4-piperazinyl ciprofloxacin hybrids as antimicrobial DNA gyrase inhibitors

Design, combinatorial synthesis and cytotoxic activity of 2-substituted furo[2,3-d]pyrimidinone and pyrrolo[2,3-d]pyrimidinone library

Catalyst-free synthesis of acenaphthoindolopyrimidine derivatives

Pharmacophoric analogs of sotorasib-entrapped KRAS G12C in its inactive GDP-bound conformation: covalent docking and molecular dynamics investigations

Design, synthesis, and pharmacological evaluation of [1, 3] dioxolo-chromeno[2,3-b]pyridines as anti-seizure agents

Designing a novel SOX9 based multi-epitope vaccine to combat metastatic triple-negative breast cancer using immunoinformatics approach

The regioselective one-pot four-component synthesis of novel functionalized 4H-pyrano[2, 3-b]quinoline derivatives using DABCO as a homogeneous organocatalyst

Magnetically recoverable Fe₃O₄ nanocatalyst for the synthesis of biodynamically significant 1H-pyrazolo[1,2-b]phthalazine-5,10-diones derivatives and its DFT study

Exploration of NMI-MsCl mediated amide bond formation for the synthesis of novel 3,5-substituted-1,2,4-oxadiazole derivatives: synthesis, evaluation of anti-inflammatory activity and molecular docking studies

Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices

Quinoline derivatives volunteering against antimicrobial resistance: rational approaches, design strategies, structure activity relationship and mechanistic insights

Progress in programmed cell death-1/programmed cell death-ligand 1 pathway inhibitors and binding mode analysis

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