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Fragment-based discovery of new potential DNMT1 inhibitors integrating multiple pharmacophore modeling, 3D-QSAR, virtual screening, molecular docking, ADME, and molecular dynamics simulation approaches Mol. Divers. (IF 3.8) Pub Date : 2024-04-18 Goverdhan Lanka, Suvankar Banerjee, Nilanjan Adhikari, Balaram Ghosh
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The potential molecular markers of inflammatory response in KOA with AD based on single-cell transcriptome sequencing analysis and identification of ligands by virtual screening Mol. Divers. (IF 3.8) Pub Date : 2024-04-16 Yufeng Wu, Weijian Chen, Junde Jian, Weinian Liu, Haibin Wang, Dawei Gao, Wengang Liu
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Design, synthesis and herbicidal activity of novel cyclohexanedione derivations containing pyrazole and pyridine groups as potential HPPD inhibitors Mol. Divers. (IF 3.8) Pub Date : 2024-04-13 Shuai-Tao Hou, Ling Han, Wen-Rui Li, Guang-Yu Dai, Yu Liu, Ai-Min Lu, Chun-Long Yang, Min Chen
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Unraveling the anti-breast cancer activity of Cimicifugae rhizoma using biological network pathways and molecular dynamics simulation Mol. Divers. (IF 3.8) Pub Date : 2024-04-13 Prashasti Sinha, Anil Kumar Yadav
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In silico study to identify novel NEK7 inhibitors from natural sources by a combination strategy Mol. Divers. (IF 3.8) Pub Date : 2024-04-10 Heng Zhang, Chenhong Lu, Qilong Yao, Qingcai Jiao
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Comparative assessment of different anti-CD147/Basigin 2 antibodies as a potential therapeutic anticancer target by molecular modeling and dynamic simulation Mol. Divers. (IF 3.8) Pub Date : 2024-04-08 Nail Besli, Halil İbrahim Bulut, İlhan Onaran, Miguel Carmena-Bargueño, Horacio Pérez-Sánchez
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Antiviral activity evaluation and action mechanism of chalcone derivatives containing phenoxypyridine Mol. Divers. (IF 3.8) Pub Date : 2024-04-07 Piao Mao, Li Xing, Bangcan He, Tianyu Deng, Yishan Qin, Yuzhi Hu, Youshan An, Wei Xue
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Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation Mol. Divers. (IF 3.8) Pub Date : 2024-04-06
Abstract This study aims to identify potential focal adhesion kinase (FAK) inhibitors through an integrated computational approach, combining mol2vec descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation. A dataset of 437 compounds with known FAK inhibitory activities was used to develop QSAR models using machine learning algorithms combined with mol2vec descriptors
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Network pharmacology combined with molecular docking and dynamics to assess the synergism of esculetin and phloretin against acute kidney injury-diabetes comorbidity Mol. Divers. (IF 3.8) Pub Date : 2024-04-05 Neha Dagar, Hemant R. Jadhav, Anil Bhanudas Gaikwad
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Identification of potential JNK3 inhibitors through virtual screening, molecular docking and molecular dynamics simulation as therapeutics for Alzheimer’s disease Mol. Divers. (IF 3.8) Pub Date : 2024-04-04 Bharti Devi, Kailash Jangid, Naveen Kumar, Vinay Kumar, Vinod Kumar
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Repurposing of drugs targeting heparan sulphate binding site of dengue virus envelope protein: an in silico competitive binding study Mol. Divers. (IF 3.8) Pub Date : 2024-04-03 Dwaipayan Chaudhuri, Satyabrata Majumder, Kalyan Giri
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Therapeutic applications of carbohydrate-based compounds: a sweet solution for medical advancement Mol. Divers. (IF 3.8) Pub Date : 2024-03-30
Abstract Carbohydrates, one of the most abundant biomolecules found in nature, have been seen traditionally as a dietary component of foods. Recent findings, however, have unveiled their medicinal potential in the form of carbohydrates-derived drugs. Their remarkable structural diversity, high optical purity, bioavailability, low toxicity and the presence of multiple functional groups have positioned
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MLASM: Machine learning based prediction of anticancer small molecules Mol. Divers. (IF 3.8) Pub Date : 2024-03-30 Priya Dharshini Balaji, Subathra Selvam, Honglae Sohn, Thirumurthy Madhavan
Cancer, being the second leading cause of death globally. So, the development of effective anticancer treatments is crucial in the field of medicine. Anticancer peptides (ACPs) have shown promising therapeutic potential in cancer treatment compared to traditional methods. However, the process of identifying ACPs through experimental means is often time-intensive and expensive. To overcome this issue
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Structure-based inhibition of acetylcholinesterase and butyrylcholinesterase with 2-Aryl-6-carboxamide benzoxazole derivatives: synthesis, enzymatic assay, and in silico studies Mol. Divers. (IF 3.8) Pub Date : 2024-03-30 Burak Kuzu, M. Abdullah Alagoz, Yeliz Demir, Ilhami Gulcin, Serdar Burmaoglu, Oztekin Algul
An important research topic is the discovery of multifunctional compounds targeting different disease-causing components. This research aimed to design and synthesize a series of 2-aryl-6-carboxamide benzoxazole derivatives that inhibit cholinesterases on both the peripheral anionic and catalytic anionic sides. Compounds (7–48) were prepared from 4-amino-3-hydroxybenzoic acid in three steps. The Ellman
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Precision in stereochemistry: the integral role of catalytic asymmetric Biginelli reaction in crafting enantiomerically pure dihydropyrimidinones Mol. Divers. (IF 3.8) Pub Date : 2024-03-27
Abstract One well-known multicomponent reaction that is helpful in the synthesis of dihydropyrimidinones (DHPMs), important molecules in organic synthesis and medicinal chemistry, is the Biginelli reaction. Because of their wide range of biological activities, DHPMs are regarded as essential chemicals. A great deal of research has been done in the last few decades to find ways to produce enantiomerically
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Exploring host epigenetic enzymes as targeted therapies for visceral leishmaniasis: in silico design and in vitro efficacy of KDM6B and ASH1L inhibitors Mol. Divers. (IF 3.8) Pub Date : 2024-03-24 Mukul Dutta, Tooba Qamar, Unnati Kushavah, Mohammad Imran Siddiqi, Susanta Kar
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In silico identification of potential phytochemical inhibitors for mpox virus: molecular docking, MD simulation, and ADMET studies Mol. Divers. (IF 3.8) Pub Date : 2024-03-22 Sudeep D. Ghate, Larina Pinto, Shivakiran Alva, Mahendra Gowdru Srinivasa, Rajani Kanth Vangala, Prashantha Naik, B. C. Revanasiddappa, R. Shyama Prasad Rao
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Identification of novel potential cathepsin-B inhibitors through pharmacophore-based virtual screening, molecular docking, and dynamics simulation studies for the treatment of Alzheimer’s disease Mol. Divers. (IF 3.8) Pub Date : 2024-03-22 Jatin Jangra, Nilesh Gajanan Bajad, Ravi Singh, Ashok Kumar, Sushil Kumar Singh
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Potential protein kinase inhibitors that target G-quadruplex DNA structures in the human telomeric regions Mol. Divers. (IF 3.8) Pub Date : 2024-03-21
Abstract Telomeric regions contain Guanine-rich sequences arranged in a planar manner and connected by Hoogsteen hydrogen bonds that can fold into G-quadruplex (G4) DNA structures, and can be stabilized by monovalent metal cations. The presence of G4 DNA holds significance in cancer-related processes, especially due to their regulatory potential at transcriptional and translational levels of oncogene
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Network pharmacology, molecular docking, and molecular dynamics simulation analysis reveal the molecular mechanism of halociline against gastric cancer Mol. Divers. (IF 3.8) Pub Date : 2024-03-19 Xiangru Zha, Rong Ji, Yang Li, Rong Cao, Songlin Zhou
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Design, synthesis and biological evaluation of MNK-PROTACs Mol. Divers. (IF 3.8) Pub Date : 2024-03-18 Xue Sun, Qingyun Wu, Hong Bu, Yifeng Pei, Dezhong Guan, Shi Guo, Jinpei Zhou, Huibin Zhang
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In-silico identification and exploration of small molecule coumarin-1,2,3-triazole hybrids as potential EGFR inhibitors for targeting lung cancer Mol. Divers. (IF 3.8) Pub Date : 2024-03-12 Sunil Kumar, Iqra Ali, Faheem Abbas, Faiza Shafiq, Ashok Kumar Yadav, Manjunath D. Ghate, Deepak Kumar
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Deciphering the multi-functional role of Indian propolis for the management of Alzheimer’s disease by integrating LC–MS/MS, network pharmacology, molecular docking, and in-vitro studies Mol. Divers. (IF 3.8) Pub Date : 2024-03-11 Sandeep Sankaran, Rahul Dubey, Anish Gomatam, Rishikesh Chakor, Ashwini Kshirsagar, Sathiyanarayanan Lohidasan
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Design, synthesis, and biological evaluation of new biaryl derivatives of cycloalkyl diacetamide bearing chalcone moiety as type II c-MET kinase inhibitors Mol. Divers. (IF 3.8) Pub Date : 2024-03-11
Abstract Many human cancers have been associated with the deregulation of the mesenchymal-epithelial transition factor tyrosine kinase (MET) receptor, a promising drug target for anticancer drug discovery. Herein, we report the discovery of a novel structure of potent chalcone-based derivatives type II c-Met inhibitors which are comparable to Foretinib (IC50 = 14 nM) as a potent reference drug. Based
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First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183 Mol. Divers. (IF 3.8) Pub Date : 2024-03-09
Abstract Contemporary research has convincingly demonstrated that upregulation of G protein-coupled receptor 183 (GPR183), orchestrated by its endogenous agonist, 7α,25-dihydroxyxcholesterol (7α,25-OHC), leads to the development of cancer, diabetes, multiple sclerosis, infectious, and inflammatory diseases. A recent study unveiled the cryo-EM structure of 7α,25-OHC bound GPR183 complex, presenting
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Screening inhibitors against the Ef-Tu of Fusobacterium nucleatum: a docking, ADMET and PBPK assessment study Mol. Divers. (IF 3.8) Pub Date : 2024-03-08 Ahmad Alzamami, Norah A. Alturki, Kanwal Khan, Zarrin Basharat, Mutaib M. Mashraqi
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Structure-based drug design and characterization of novel pyrazine hydrazinylidene derivatives with a benzenesulfonate scaffold as noncovalent inhibitors of DprE1 tor tuberculosis treatment Mol. Divers. (IF 3.8) Pub Date : 2024-03-06 Shivakumar, P. Dinesha, D. Udayakumar
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Rhodanine-benzamides as potential hits for α-amylase enzyme inhibitors and radical (DPPH and ABTS) scavengers Mol. Divers. (IF 3.8) Pub Date : 2024-03-06 Samuel Attah Egu, Irfan Ali, Khalid Mohammed Khan, Sridevi Chigurupati, Urooj Qureshi, Uzma Salar, Zaheer Ul-Haq, Suliman A. Almahmoud, Shatha Ghazi Felemban, Mohsin Ali, Muhammad Taha
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Computational discovery of novel FYN kinase inhibitors: a cheminformatics and machine learning-driven approach to targeted cancer and neurodegenerative therapy Mol. Divers. (IF 3.8) Pub Date : 2024-02-28 Dhanushya Gopal, Rajesh Muthuraj, Rex Devasahayam Arokia Balaya, Saptami Kanekar, Iqrar Ahmed, Jaikanth Chandrasekaran
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Green synthesis and investigation of antioxidant and antibacterial activity of new derivatives of chromenoazepines employing CuO/TiO2@MWCNTs Mol. Divers. (IF 3.8) Pub Date : 2024-02-25 Leila Hasani, Elham Ezzatzadeh, Zinatossadat Hossaini
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Multi-method computational evaluation of the inhibitors against leucine-rich repeat kinase 2 G2019S mutant for Parkinson's disease Mol. Divers. (IF 3.8) Pub Date : 2024-02-23 Ahmed Elhadi, Dan Zhao, Noman Ali, Fusheng Sun, Shijun Zhong
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Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis Mol. Divers. (IF 3.8) Pub Date : 2024-02-20 Anish Gomatam, Bhakti Umesh Hirlekar, Krishan Dev Singh, Upadhyayula Suryanarayana Murty, Vaibhav A. Dixit
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Investigation of bacterial DNA gyrase Inhibitor classification models and structural requirements utilizing multiple machine learning methods Mol. Divers. (IF 3.8) Pub Date : 2024-02-19 Guozheng Zhou, Yan Li
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Taming the cytokine storm: small molecule inhibitors targeting IL-6/IL-6α receptor Mol. Divers. (IF 3.8) Pub Date : 2024-02-17 Komal Zia, Mohammad Nur-e-Alam, Aftab Ahmad, Zaheer Ul-Haq
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Guanidine dicycloamine-based analogs: green chemistry synthesis, biological investigation, and molecular docking studies as promising antibacterial and antiglycation leads Mol. Divers. (IF 3.8) Pub Date : 2024-02-07
Abstract Dicyandiamide (DCD) reacted with amino acids 1a–f to produce biguanides 2 and 4 and guanidine pyrazolones 3, 5, 6, 7, and 8, according to the reaction. DCD exhibited the following reactions: imidodicarbonimidicdiamide 9, diazocan-2-ylguanidine 10, methyl biguanidylthion 11, N-carbamothioylimidodicarbonimidicdiamide 12, 2-guanidinebenzoimidazole 13a, 2-guanidinylbenzoxazole 13b, and 2-guanidinylbenzothiazol
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Diversifying the benzenesulfonamide scaffold for potential V-ATPase inhibitors: synthesis and insecticidal activity evaluation Mol. Divers. (IF 3.8) Pub Date : 2024-02-06 Hao Qian, Tao Guo, Jinyu Zhang, Yingkun Hu, Changzhao Wang, Keyin Yu, Wenjun Wu, Jiwen Zhang
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A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors Mol. Divers. (IF 3.8) Pub Date : 2024-02-02 Muhammad Shafiq, Zaid Anis Sherwani, Mamona Mushtaq, Mohammad Nur-e-Alam, Aftab Ahmad, Zaheer Ul-Haq
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Synthesis, biological activities and mechanism studies of 1,3,4-oxadiazole analogues of petiolide A as anticancer agents Mol. Divers. (IF 3.8) Pub Date : 2024-02-01
Abstract In order to develop new natural product-based anticancer agents, a series of 1,3,4-oxadiazole analogues based on petiolide A were prepared and evaluated for their anticancer activities by MTT method. The structures of all analogues were characterized by various spectral analyses, and B9 was further confirmed by X-ray crystallography. Among all the synthesized compounds, B1 displayed the most
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An overview of recent advancements in small molecules suppression of oncogenic signaling of K-RAS: an updated review Mol. Divers. (IF 3.8) Pub Date : 2024-01-30
Abstract RAS (rat sarcoma) oncoproteins are crucial for the growth of some human cancers, including lung, colorectal, and pancreatic adenocarcinomas. The RAS family contains three known human isoforms H(Harvey)-RAS, N(Neuroblastoma)-RAS, and K(Kirsten)-RAS. Mutations in RAS proteins cause up to ~ 30% of cancer cases. For almost 30 years, mutant proteins druggable pockets remained undiscovered, they
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Clustering of atoms relative to vector space in the Z-matrix coordinate system and ‘graphical fingerprint’ analysis of 3D pharmacophore structure Mol. Divers. (IF 3.8) Pub Date : 2024-01-28 Dilek Şeyma Kızılcan, Yahya Güzel, Burçin Türkmenoğlu
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The identification of c-Abl inhibitors as potential agents for Parkinson’s disease: a preliminary in silico approach Mol. Divers. (IF 3.8) Pub Date : 2024-01-25 Emdormi Rymbai, Dhritiman Roy, Srikanth Jupudi, Venkatesan Srinivasadesikan
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Copper (II) complex supported on magnetic nanoparticles as a novel nanocatalyst for the synthesis of imidazo[1,2-a]pyridines Mol. Divers. (IF 3.8) Pub Date : 2024-01-25
Abstract Research on the synthesis of imidazo[1,2-a]pyridines has gained great importance among synthetic chemists because there have been numerous reports of their biological and medicinal activities. In this respect, we fabricated CuCl2 immobilized on Fe3O4 nanoparticles modified with 1,10-phenanthroline-5,6-diol [Fe3O4@Diol/Phen-CuCl2] and investigated its catalytic activity for the preparation
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Sulfonamido, amido heterocyclic adducts of tetrazole derivatives as BACE1 inhibitors: in silico exploration Mol. Divers. (IF 3.8) Pub Date : 2024-01-25
Abstract Alzheimer’s disease is a neurodegenerative disorder accounting for 60–80% of dementia cases and is accompanied by a high mortality rate in patients above 70 years of age. The formation of senile plaques composed of amyloid-β protein is a hallmark of Alzheimer’s disease. Beta-site APP cleaving enzyme 1 (BACE1) is a proteolytic enzyme involved in the degradation of amyloid precursor protein
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Antidiabetic potential of thiazolidinedione derivatives with efficient design, molecular docking, structural activity relationship, and biological activity: an update review (2021–2023) Mol. Divers. (IF 3.8) Pub Date : 2024-01-23 Anchal Sharma, Nitish Kumar, Harmandeep Kaur Gulati, Rupali Rana, Jyoti, Aanchal Khanna, Muskan, Jatinder Vir Singh, Preet Mohinder Singh Bedi
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Design, synthesis, anti-mycobacterial activity, molecular docking and ADME analysis of spiroquinoxaline-1,2,4-oxadiazoles via [3 + 2] cycloaddition reaction under ultrasound irradiation Mol. Divers. (IF 3.8) Pub Date : 2024-01-23 Madhu Kanchrana, Rama Krishna Gamidi, Jyothi Kumari, Dharmarajan Sriram, Srinivas Basavoju
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Discovery of Palbociclib as a potent c-Myc G4 stabilizer for lung cancer treatment using molecular docking, molecular dynamics simulation, and in vitro activity evaluation Mol. Divers. (IF 3.8) Pub Date : 2024-01-22 Jian Gao, Chao Liang, Jiacheng Yin, Ying Bai, Dong Hu
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Anticancer activity features of imidazole-based ionic liquids and lysosomotropic detergents: in silico and in vitro studies Mol. Divers. (IF 3.8) Pub Date : 2024-01-22 Anastasiia Gryniukova, Petro Borysko, Iryna Myziuk, Diana Alieksieieva, Diana Hodyna, Ivan Semenyuta, Vasyl Kovalishyn, Larysa Metelytsia, Sergiy Rogalsky, Sergey Tcherniuk
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Design and investigation of interactions of novel peptide conjugates of purine and pyrimidine derivatives with EGFR and its mutant T790M/L858R: an in silico and laboratory study Mol. Divers. (IF 3.8) Pub Date : 2024-01-19 Hannah L. Hunt, Beatriz G. Goncalves, Mary A. Biggs, Mia I. Rico, Molly E. Murray, Charlotta G. Lebedenko, Ipsita A. Banerjee
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Discovery of novel Akt1 inhibitors by an ensemble-based virtual screening method, molecular dynamics simulation, and in vitro biological activity testing Mol. Divers. (IF 3.8) Pub Date : 2024-01-19 Wen Zhang, Mei-Ling Hu, Xiu-Yun Shi, Xiang-Long Chen, Xue Su, Hua-Zhao Qi, Li Yuan, Hui Zhang
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Medicinal chemistry perspective of JAK inhibitors: synthesis, biological profile, selectivity, and structure activity relationship Mol. Divers. (IF 3.8) Pub Date : 2024-01-18 Lalmohan Maji, Sindhuja Sengupta, Gurubasavaraja Swamy Purawarga Matada, Ghanshyam Teli, Gourab Biswas, Pronoy Kanti Das, Manjunatha Panduranga Mudgal
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Review on advancements of pyranopyrazole: synthetic routes and their medicinal applications Mol. Divers. (IF 3.8) Pub Date : 2024-01-18 Ashok R. Yadav, Ashishkumar P. Katariya, Anant B. Kanagare, Pramod D. Jawale Patil, Chandrakant K. Tagad, Satish A. Dake, Pratik A. Nagwade, Satish U. Deshmukh
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Deciphering neuroprotective mechanism of nitroxoline in cerebral ischemia: network pharmacology and molecular modeling-based investigations Mol. Divers. (IF 3.8) Pub Date : 2024-01-17 Namrata Vadak, Maheshkumar R. Borkar, Lokesh Kumar Bhatt
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Novel flavonol derivatives containing benzoxazole as potential antiviral agents: design, synthesis, and biological evaluation Mol. Divers. (IF 3.8) Pub Date : 2024-01-17 Yuanxiang Zhou, Zhiling Sun, Qing Zhou, Wei Zeng, Miaohe Zhang, Shuang Feng, Wei Xue
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Network-based drug repurposing identifies small molecule drugs as immune checkpoint inhibitors for endometrial cancer Mol. Divers. (IF 3.8) Pub Date : 2024-01-16 Faheem Ahmed, Anupama Samantasinghar, Wajid Ali, Kyung Hyun Choi
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Comprehensive computational investigation for ligand recognition and binding dynamics of SdiA: a degenerate LuxR -type receptor in Klebsiella pneumoniae Mol. Divers. (IF 3.8) Pub Date : 2024-01-12 Janki Panchal, Jignesh Prajapati, Milan Dabhi, Arun Patel, Sandip Patel, Rakesh Rawal, Meenu Saraf, Dweipayan Goswami
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Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecular fingerprints Mol. Divers. (IF 3.8) Pub Date : 2024-01-10 Mithun Rudrapal, Kevser Kübra Kirboga, Mohnad Abdalla, Siddhartha Maji
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Identification of the myxobacterial secondary metabolites Aurachin A and Soraphinol A as promising inhibitors of thymidylate kinase of the Monkeypox virus Mol. Divers. (IF 3.8) Pub Date : 2024-01-06 Yasir Ali, Azmat Ali Khan, Amer M. Alanazi, Sidikov Akmal Abdikakharovich, Junaid Ali Shah, Zhi-Guang Ren, Saadullah Khattak
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Organohalogen chalcones: design, synthesis, ADMET prediction, molecular dynamics study and inhibition effect on acetylcholinesterase and carbonic anhydrase Mol. Divers. (IF 3.8) Pub Date : 2024-01-03 Busra Ozturk Aydin, Derya Aktas Anil, Yeliz Demir, Mehmet Abdullah Alagoz
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Fluorinated 2-arylchroman-4-ones and their derivatives: synthesis, structure and antiviral activity Mol. Divers. (IF 3.8) Pub Date : 2023-12-28 Nadezhda Troshkova, Larisa Politanskaya, Irina Bagryanskaya, Igor Chuikov, Jiaying Wang, Polina Ilyina, Mikhail Mikhalski, Iana Esaulkova, Alexandrina Volobueva, Vladimir Zarubaev