Volume 26, Issue 5

Search all Molecular Diversity articles

October 2022

37 articles in this issue

Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies
Nisha Poonia
Kashmiri Lal
Rajnish Kumar
Original Article 20 October 2021 Pages: 2375 - 2391
One-pot multi-component synthesis of novel chromeno[4,3-b]pyrrol-3-yl derivatives as alpha-glucosidase inhibitors
Malihe Karami
Alireza Hasaninejad
Mohammad Mahdavi
Original Article 25 October 2021 Pages: 2393 - 2405
Application of polyionic magnetic nanoparticles as a catalyst for the synthesis of carbonitriles with both indole and triazole moieties via a cooperative geminal-vinylogous anomeric-based oxidation
Mohammad Dashteh
Saeed Baghery
Ardeshir Khazaei
Original Article 25 October 2021 Pages: 2407 - 2426
Analysis of the uncharted, druglike property space by self-organizing maps
Gergely Takács
Márk Sándor
György T. Balogh
Original Article Open access 28 October 2021 Pages: 2427 - 2441
A novel series of pyrazole derivatives toward biological applications: experimental and conceptual DFT characterization
Pedro D. Ortiz
Judith Castillo-Rodriguez
Eduardo Schott
Original Article 01 November 2021 Pages: 2443 - 2457
Some metal chelates with Schiff base ligand: synthesis, structure elucidation, thermal behavior, XRD evaluation, antioxidant activity, enzyme inhibition, and molecular docking studies
Nevin Turan
Kenan Buldurun
Asim Mantarcı
Original Article 07 November 2021 Pages: 2459 - 2472
Identification of potential inhibitory analogs of metastasis tumor antigens (MTAs) using bioactive compounds: revealing therapeutic option to prevent malignancy
Anik Banik
Sheikh Rashel Ahmed
Kazi Faizul Azim
Original Article 07 November 2021 Pages: 2473 - 2502
Synthesis of fish scale derived hydroxyapatite silica propyl bis aminoethoxy ethane cuprous complex (HASPBAEECC) as a novel hybrid nano-catalyst for highly efficient synthesis of new benzimidazole-1,2,3-triazole hybrid analogues as antifungal agents
Mohammad Navid Soltani Rad
Somayeh Behrouz
Elham Zarenezhad
Original Article 20 November 2021 Pages: 2503 - 2521
PTML modeling for peptide discovery: in silico design of non-hemolytic peptides with antihypertensive activity
Valeria V. Kleandrova
Julio A. Rojas-Vargas
Alejandro Speck-Planche
Original Article 21 November 2021 Pages: 2523 - 2534
Detection of a target protein (GroEl2) in Mycobacterium tuberculosis using a derivative of 1,2,4-triazolethiols
Sampa Sarkar
Sagar Swami
Dhiman Sarkar
Original Article 25 November 2021 Pages: 2535 - 2548
A critical analysis of urea transporter B inhibitors: molecular fingerprints, pharmacophore features for the development of next-generation diuretics
Sk. Abdul Amin
Sudipta Nandi
Shovanlal Gayen
Original Article 03 January 2022 Pages: 2549 - 2559
An environment-friendly methodology for the construction of diversified bicycloacenaphtho[1,2-d]imidazole-8-thione scaffolds using spinel NiFe₂O₄ nanoparticles as a sustainable catalyst
Soumitra Rana
Soumyadip Basu
Chhanda Mukhopadhyay
Original Article 03 January 2022 Pages: 2561 - 2573
Multi-scale mechanism of antiviral drug-alike phytoligands from Ayurveda in managing COVID-19 and associated metabolic comorbidities: insights from network pharmacology
Neha Choudhary
Vikram Singh
Original Article 07 January 2022 Pages: 2575 - 2594
Anthranilamides with quinoline and β-carboline scaffolds: design, synthesis, and biological activity
Maja Beus
Leentje Persoons
Branka Zorc
Original Article 08 January 2022 Pages: 2595 - 2612
Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2
Avinash Mishra
Anurag S. Rathore
Original Article 09 January 2022 Pages: 2613 - 2629
A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study
Jurica Novak
Vladimir A. Potemkin
Original Article 10 January 2022 Pages: 2631 - 2645
Construction of a prediction model for drug removal rate in hemodialysis based on chemical structures
Kousuke Nishikiori
Kentaro Tanaka
Yoshihiro Uesawa
Original Article Open access 01 January 2022 Pages: 2647 - 2657
Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations
Tan Thanh Mai
Phuc Gia Nguyen
Khac-Minh Thai
Original Article 15 January 2022 Pages: 2659 - 2678
The design of TOPK inhibitors using structure-based pharmacophore modeling and molecular docking based on an MD-refined homology model
Lara I. Fakhouri
Nizar A. Al-Shar’i
Original Article 15 January 2022 Pages: 2679 - 2702
Heterogeneous catalyst SiO₂–LaCl₃·7H₂O: characterization and microwave-assisted green synthesis of α-aminophosphonates and their antimicrobial activity
S. K. Thaslim Basha
Reddi Mohan Naidu Kalla
Chamarthi Naga Raju
Original Article 16 January 2022 Pages: 2703 - 2715
Molecular dynamics simulations, docking and MMGBSA studies of newly designed peptide-conjugated glucosyloxy stilbene derivatives with tumor cell receptors
Mia I. Rico
Charlotta G. Lebedenko
Ipsita A. Banerjee
Original Article 17 January 2022 Pages: 2717 - 2743
An efficient and green one-pot synthesis of tetrahydrobenzo[a]xanthenes, 1,8-dioxo-octahydroxanthenes and dibenzo[a,j]xanthenes by Fe₃O₄@Agar-Ag as nanocatalyst
Kimia Hoseinzade
Seyed Ali Mousavi-Mashhadi
Ali Shiri
Original Article 29 January 2022 Pages: 2745 - 2759
Pharmacophore mapping of the crucial mediators of acetylcholinesterase and butyrylcholinesterase dual inhibition in Alzheimer's disease
Fatima Y. Adeowo
Ahmed A. Elrashedy
Hezekiel M. Kumalo
Original Article 24 January 2022 Pages: 2761 - 2774
Systematic virtual screening in search of SARS CoV-2 inhibitors against spike glycoprotein: pharmacophore screening, molecular docking, ADMET analysis and MD simulations
Tejas M. Dhameliya
Prinsa R. Nagar
Normi D. Gajjar
Original Article 08 February 2022 Pages: 2775 - 2792
Molecular dynamics and structure-based virtual screening and identification of natural compounds as Wnt signaling modulators: possible therapeutics for Alzheimer’s disease
Suman Manandhar
Runali Sankhe
K. Sreedhara Ranganath Pai
Original Article Open access 11 February 2022 Pages: 2793 - 2811
Eco-friendly and regiospecific intramolecular cyclization reactions of cyano and carbonyl groups in N,N-disubstituted cyanamide
Amr H. Moustafa
Walaa W. Ahmed
Amer A. Amer
Original Article 27 February 2022 Pages: 2813 - 2823
Cytotoxic effect, enzyme inhibition, and in silico studies of some novel N-substituted sulfonyl amides incorporating 1,3,4-oxadiazol structural motif
Özcan Güleç
Cüneyt Türkeş
Şükrü Beydemir
Original Article 09 April 2022 Pages: 2825 - 2845
First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability
Arkaprava Banerjee
Kunal Roy
Original Article 29 June 2022 Pages: 2847 - 2862
Synthesis of novel carboxamide- and carbohydrazide-benzimidazoles as selective butyrylcholinesterase inhibitors
Ozum Ozturk
Fathima Manaal Farouk
Keng Yoon Yeong
Original Article 02 July 2022 Pages: 2863 - 2876
Combined ligand-based and structure-based design of PDE 9A inhibitors against Alzheimer’s disease
Rayala Swetha
Anjali Sharma
Sushil K. Singh
Original Article 06 August 2022 Pages: 2877 - 2892
Design, synthesis and molecular docking studies of some 1-(5-(2-fluoro-5-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-3-yl)piperazine derivatives as potential anti-inflammatory agents
B. Kulkarni
K. Manjunatha
Mohammed B. Alshammari
Short Communication 24 November 2021 Pages: 2893 - 2905
Water extract of red mud: an efficient and renewable medium for environmentally benign synthesis of 2-amino-4H-chromenes
Snigdha Rani Patra
Sabyasachi Bhunia
Debjit Das
Short Communication 23 January 2022 Pages: 2907 - 2914
Therapeutic potential of pyrrole and pyrrolidine analogs: an update
N. Jeelan Basha
S. M. Basavarajaiah
K. Shyamsunder
Comprehensive review 25 January 2022 Pages: 2915 - 2937
Recent advances in continuous flow synthesis of heterocycles
Shruti Goel
Mihir Khulbe
Abha Kathuria
Short review 18 October 2021 Pages: 2939 - 2948
Targeting the cytochrome bc₁ complex for drug development in M. tuberculosis: review
Mushtaq Ahmad Wani
Devendra Kumar Dhaked
Short review 11 November 2021 Pages: 2949 - 2965
A review on synthetic account of 1,2,4-oxadiazoles as anti-infective agents
Tejas M. Dhameliya
Shrddhaba J. Chudasma
Bhavarth P. Dave
Short review 05 January 2022 Pages: 2967 - 2980
A patent review on efficient strategies for the total synthesis of pazopanib, regorafenib and lenvatinib as novel anti-angiogenesis receptor tyrosine kinase inhibitors for cancer therapy
Pezhman Shiri
Sorour Ramezanpour
Wim Dehaen
Short review 02 March 2022 Pages: 2981 - 3002

Volume 26, Issue 5

Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies

One-pot multi-component synthesis of novel chromeno[4,3-b]pyrrol-3-yl derivatives as alpha-glucosidase inhibitors

Application of polyionic magnetic nanoparticles as a catalyst for the synthesis of carbonitriles with both indole and triazole moieties via a cooperative geminal-vinylogous anomeric-based oxidation

Analysis of the uncharted, druglike property space by self-organizing maps

A novel series of pyrazole derivatives toward biological applications: experimental and conceptual DFT characterization

Some metal chelates with Schiff base ligand: synthesis, structure elucidation, thermal behavior, XRD evaluation, antioxidant activity, enzyme inhibition, and molecular docking studies

Identification of potential inhibitory analogs of metastasis tumor antigens (MTAs) using bioactive compounds: revealing therapeutic option to prevent malignancy

Synthesis of fish scale derived hydroxyapatite silica propyl bis aminoethoxy ethane cuprous complex (HASPBAEECC) as a novel hybrid nano-catalyst for highly efficient synthesis of new benzimidazole-1,2,3-triazole hybrid analogues as antifungal agents

PTML modeling for peptide discovery: in silico design of non-hemolytic peptides with antihypertensive activity

Detection of a target protein (GroEl2) in Mycobacterium tuberculosis using a derivative of 1,2,4-triazolethiols

A critical analysis of urea transporter B inhibitors: molecular fingerprints, pharmacophore features for the development of next-generation diuretics

An environment-friendly methodology for the construction of diversified bicycloacenaphtho[1,2-d]imidazole-8-thione scaffolds using spinel NiFe₂O₄ nanoparticles as a sustainable catalyst

Multi-scale mechanism of antiviral drug-alike phytoligands from Ayurveda in managing COVID-19 and associated metabolic comorbidities: insights from network pharmacology

Anthranilamides with quinoline and β-carboline scaffolds: design, synthesis, and biological activity

Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2

A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study

Construction of a prediction model for drug removal rate in hemodialysis based on chemical structures

Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations

The design of TOPK inhibitors using structure-based pharmacophore modeling and molecular docking based on an MD-refined homology model

Heterogeneous catalyst SiO₂–LaCl₃·7H₂O: characterization and microwave-assisted green synthesis of α-aminophosphonates and their antimicrobial activity

Molecular dynamics simulations, docking and MMGBSA studies of newly designed peptide-conjugated glucosyloxy stilbene derivatives with tumor cell receptors

An efficient and green one-pot synthesis of tetrahydrobenzo[a]xanthenes, 1,8-dioxo-octahydroxanthenes and dibenzo[a,j]xanthenes by Fe₃O₄@Agar-Ag as nanocatalyst

Pharmacophore mapping of the crucial mediators of acetylcholinesterase and butyrylcholinesterase dual inhibition in Alzheimer's disease

Systematic virtual screening in search of SARS CoV-2 inhibitors against spike glycoprotein: pharmacophore screening, molecular docking, ADMET analysis and MD simulations

Molecular dynamics and structure-based virtual screening and identification of natural compounds as Wnt signaling modulators: possible therapeutics for Alzheimer’s disease

Eco-friendly and regiospecific intramolecular cyclization reactions of cyano and carbonyl groups in N,N-disubstituted cyanamide

Cytotoxic effect, enzyme inhibition, and in silico studies of some novel N-substituted sulfonyl amides incorporating 1,3,4-oxadiazol structural motif

First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability

Synthesis of novel carboxamide- and carbohydrazide-benzimidazoles as selective butyrylcholinesterase inhibitors

Combined ligand-based and structure-based design of PDE 9A inhibitors against Alzheimer’s disease

Design, synthesis and molecular docking studies of some 1-(5-(2-fluoro-5-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-3-yl)piperazine derivatives as potential anti-inflammatory agents

Water extract of red mud: an efficient and renewable medium for environmentally benign synthesis of 2-amino-4H-chromenes

Therapeutic potential of pyrrole and pyrrolidine analogs: an update

Recent advances in continuous flow synthesis of heterocycles

Targeting the cytochrome bc₁ complex for drug development in M. tuberculosis: review

A review on synthetic account of 1,2,4-oxadiazoles as anti-infective agents

A patent review on efficient strategies for the total synthesis of pazopanib, regorafenib and lenvatinib as novel anti-angiogenesis receptor tyrosine kinase inhibitors for cancer therapy

Navigation