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Identification of tyrosine kinase inhibitors from Panax bipinnatifidus and Panax pseudoginseng for RTK—HER2 and VEGFR2 receptors, by in silico approach Mol. Divers. (IF 2.943) Pub Date : 2021-09-23 Paul, Dipayan, Mahanta, Saurov, Tag, Hui, Das, Sanjib Kumar, Das Gupta, Debmalya, Tanti, Bhaben, Ananthan, Rajendran, Das, Ranjan, Jambhulkar, Sanjay, Hui, Pallabi Kalita
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Discovery, synthesis and in combo studies of Schiff’s bases as promising dipeptidyl peptidase-IV inhibitors Mol. Divers. (IF 2.943) Pub Date : 2021-09-22 Abu Khalaf, Reema, Awad, Maha, Al-Essa, Luay, Mefleh, Sara, Sabbah, Dima, Al-Shalabi, Eveen, Shabeeb, Ihsan
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Identifying potential inhibitors of biofilm-antagonistic proteins to promote biofilm formation: a virtual screening and molecular dynamics simulations approach Mol. Divers. (IF 2.943) Pub Date : 2021-09-21 Mukhi, Mayur, Vishwanathan, A. S.
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Ligand-based virtual screening, molecular docking, and molecular dynamics of eugenol analogs as potential acetylcholinesterase inhibitors with biological activity against Spodoptera frugiperda Mol. Divers. (IF 2.943) Pub Date : 2021-09-16 Méndez-Álvarez, Domingo, Herrera-Mayorga, Verónica, Juárez-Saldivar, Alfredo, Paz-González, Alma D., Ortiz-Pérez, Eyra, Bandyopadhyay, Debasish, Pérez-Sánchez, Horacio, Rivera, Gildardo
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A one-pot synthesis of piperidinium spirooxindoline-pyridineolates and indole-substituted pyridones in aqueous or ethanol medium Mol. Divers. (IF 2.943) Pub Date : 2021-09-15 Mirzaei, Faezeh, Bayat, Mohammad, Nasri, Shima
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Design and synthesis of phenoxymethybenzoimidazole incorporating different aryl thiazole-triazole acetamide derivatives as α-glycosidase inhibitors Mol. Divers. (IF 2.943) Pub Date : 2021-09-13 Nasli Esfahani, Anita, Iraji, Aida, Alamir, Amir, Moradi, Shahram, Asgari, Mohammad Sadegh, Hosseini, Samanesadat, Mojtabavi, Somayeh, Nasli-Esfahani, Ensieh, Faramarzi, Mohammad Ali, Bandarian, Fatemeh, Larijani, Bagher, Hamedifar, Haleh, Hajimiri, Mir Hamed, Mahdavi, Mohammad
A novel series of phenoxymethybenzoimidazole derivatives (9a-n) were rationally designed, synthesized, and evaluated for their α-glycosidase inhibitory activity. All tested compounds displayed promising α-glycosidase inhibitory potential with IC50 values in the range of 6.31 to 49.89 μM compared to standard drug acarbose (IC50 = 750.0 ± 10.0 μM). Enzyme kinetic studies on 9c, 9g, and 9m as the most
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Progress on the natural asphalt applications as a new class of carbonious heterogeneous support; synthesis of Na[Pd-NAS] and study of its catalytic activity in the formation of carbon–carbon bonds Mol. Divers. (IF 2.943) Pub Date : 2021-09-10 Kohzadi, Homa, Soleiman-Beigi, Mohammad
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Novel tacrine-based acetylcholinesterase inhibitors as potential agents for the treatment of Alzheimer’s disease: Quinolotacrine hybrids Mol. Divers. (IF 2.943) Pub Date : 2021-09-07 Sadafi Kohnehshahri, Mehrdad, Chehardoli, Gholamabbas, Bahiraei, Masoomeh, Akbarzadeh, Tahmineh, Ranjbar, Akram, Rastegari, Arezoo, Najafi, Zahra
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Morita–Baylis–Hillman adducts derived from thymol: synthesis, in silico studies and biological activity against Giardia lamblia Mol. Divers. (IF 2.943) Pub Date : 2021-09-05 Xavier, Francisco J. S., Lira, Andressa B., Verissimo, Gabriel C., de S. Saraiva, Fernanda S., de Oliveira Filho, Abrahão A., de Souza-Fagundes, Elaine M., de F. F. M. Diniz, Margareth, Gomes, Maria A., Castro, Aleff C., Silva, Fábio P. L., Lima-Junior, Claudio G., Vasconcellos, Mário L. A. A.
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Structure-based identification of galectin-1 selective modulators in dietary food polyphenols: a pharmacoinformatics approach Mol. Divers. (IF 2.943) Pub Date : 2021-09-05 Bhowmick, Shovonlal, Saha, Achintya, AlFaris, Nora Abdullah, ALTamimi, Jozaa Zaidan, ALOthman, Zeid A., Aldayel, Tahany Saleh, Wabaidur, Saikh Mohammad, Islam, Md Ataul
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Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 Mpro Mol. Divers. (IF 2.943) Pub Date : 2021-09-04 Mohan, Anbuselvam, Rendine, Nicole, Mohammed, Mohammed Kassim Sudheer, Jeeva, Anbuselvam, Ji, Hai-Feng, Talluri, Venkateswara Rao
COVID-19 is a viral pandemic caused by SARS-CoV-2. Due to its highly contagious nature, millions of people are getting affected worldwide knocking down the delicate global socio-economic equilibrium. According to the World Health Organization, COVID-19 has affected over 186 million people with a mortality of around 4 million as of July 09, 2021. Currently, there are few therapeutic options available
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Drug repositioning for anti-tuberculosis drugs: an in silico polypharmacology approach Mol. Divers. (IF 2.943) Pub Date : 2021-09-01 Madugula, Sita Sirisha, Nagamani, Selvaraman, Jamir, Esther, Priyadarsinee, Lipsa, Sastry, G. Narahari
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Exploring targets and signaling pathways of paeonol involved in relieving inflammation based on modern technology Mol. Divers. (IF 2.943) Pub Date : 2021-08-31 Qi, Jian-hong, Dong, Fang-xu, Wang, Xiao-long
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Design, synthesis and molecular docking of new [1,2,4] triazolo[4,3-a]quinoxaline derivatives as anticancer agents targeting VEGFR-2 kinase Mol. Divers. (IF 2.943) Pub Date : 2021-08-30 Alsaif, Nawaf A., Elwan, Alaa, Alanazi, Mohammed M., Obaidullah, Ahmad J., Alanazi, Wael A., Alasmari, Abdullah F., Albassam, Hussam, Mahdy, Hazem A., Taghour, Mohammed S.
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Thiazolidine-2,4-dione-linked ciprofloxacin derivatives with broad-spectrum antibacterial, MRSA and topoisomerase inhibitory activities Mol. Divers. (IF 2.943) Pub Date : 2021-08-29 Aziz, Hossameldin A., El-Saghier, Ahmed M. M., Badr, Mohamed, Abuo-Rahma, Gamal El-Din A., Shoman, Mai E.
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Urea hydrogen peroxide-initiated synthesis of pyranopyrazoles through oxidative coupling under base- and metal-free conditions by physical grinding method Mol. Divers. (IF 2.943) Pub Date : 2021-08-27 Verma, Pratibha, Chauhan, Swati, Singh, Vishal, Singh, Sundaram, Srivastava, Vandana
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The role of folic acid in inducing of apoptosis by zinc(II) complex in ovary and cervix cancer cells Mol. Divers. (IF 2.943) Pub Date : 2021-08-20 Yu, Chuanrong, Heidari Majd, Mostafa, Shiri, Fereshteh, Shahraki, Somaye, Karimi, Pouya
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Recent trends in the chemistry of Sandmeyer reaction: a review Mol. Divers. (IF 2.943) Pub Date : 2021-08-20 Akhtar, Rabia, Zahoor, Ameer Fawad, Rasool, Nasir, Ahmad, Matloob, Ali, Kulsoom Ghulam
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An efficient domino strategy for synthesis of 3-substituted 4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridine derivatives in water Mol. Divers. (IF 2.943) Pub Date : 2021-08-19 Yang, Xiaopeng, Li, Chunmei, Zhang, Furen, Qi, Chenze
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Prediction of antischistosomal small molecules using machine learning in the era of big data Mol. Divers. (IF 2.943) Pub Date : 2021-08-05 Kwofie, Samuel K., Agyenkwa-Mawuli, Kwasi, Broni, Emmanuel, Miller III, Whelton A., Wilson, Michael D.
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Synthesis, crystal structure, cholinesterase inhibitory activity, evaluation of insecticidal activities, and computational studies of new phosphonic acids Mol. Divers. (IF 2.943) Pub Date : 2021-08-05 Gholivand, Khodayar, Mohammadpanah, Fahimeh, Yaghoubi, Rouhollah, Rahimzadeh Dashtaki, Maryam, Pooyan, Mahsa, Rahmani, Hamidreza, Roshanian, Zahra, Sharifi, Mahboobeh, EbrahimiValmoozi, Ali Asghar, Roohzadeh, Roohollah
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Anti-Ebola: an initiative to predict Ebola virus inhibitors through machine learning. Mol. Divers. (IF 2.943) Pub Date : 2021-08-06 Akanksha Rajput,Manoj Kumar
Ebola virus is a deadly pathogen responsible for a frequent series of outbreaks since 1976. Despite various efforts from researchers worldwide, its mortality and fatality are quite high. For antiviral drug discovery, the computational efforts are considered highly useful. Therefore, we have developed an 'anti-Ebola' web server, through quantitative structure-activity relationship information of available
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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. Mol. Divers. (IF 2.943) Pub Date : 2021-08-06 Omid Kohandel,Seddigheh Sheikhi-Mohammareh,Fatemeh Oroojalian,Toktam Memariani,Joel Mague,Ali Shiri
New selenopheno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine derivatives have been synthesized via Dimroth rearrangement by cyclocondensation of 7-cyano-4-hydrazinyl-6-(pyrrolidin-1-yl)selenopheno[3,2-d]pyrimidine with electrophilic carbons of either orthoesters in acetic acid or carbon disulfide in pyridine followed by S-alkylation. All the newly synthesized products have been structurally elucidated. The
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2D-QSAR modeling and two-fold classification of 1,2,4-triazole derivatives for antitubercular potency against the dormant stage of Mycobacterium tuberculosis. Mol. Divers. (IF 2.943) Pub Date : 2021-08-04 Rahul Balasaheb Aher,Dhiman Sarkar
The dormant or latent form of Mycobacterium tuberculosis (MTB) is not killed by the conventional antitubercular drugs. The treatment of latent TB is essential to reduce the period of treatment as well as incidences of drug resistance. In this background, we have made an attempt to develop the quantitative structure-activity relationship models (QSAR: regression and classification based) against the
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EGFRisopred: a machine learning-based classification model for identifying isoform-specific inhibitors against EGFR and HER2 Mol. Divers. (IF 2.943) Pub Date : 2021-08-03 Saini, Ravi, Agarwal, Subhash Mohan
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Exploring the cause of the dual allosteric targeted inhibition attaching to allosteric sites enhancing SHP2 inhibition Mol. Divers. (IF 2.943) Pub Date : 2021-08-02 Yangchun, Ma, WenYu, Yang, Liang, Zhou, LiPeng, Li, JingWei, Wu, WeiYa, Li, Shan, Du, Ying, Ma, RunLing, Wang
SHP2 is a protein tyrosine phosphatase (PTP) that can regulate the tyrosine phosphorylation level. Overexpression of SHP2 will promote the development of cancer diseases, so SHP2 has become one of the popular targets for the treatment of cancer. Studies have reported that both SHP099 and SHP844 are inhibitors of SHP2 and bind to different allosteric sites 1 and 2, respectively. Studies have shown that
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Amphetamine-type stimulants (ATS) drug classification using shallow one-dimensional convolutional neural network Mol. Divers. (IF 2.943) Pub Date : 2021-08-02 Mohd Yusof, Norfadzlia, Muda, Azah Kamilah, Pratama, Satrya Fajri, Carbo-Dorca, Ramon
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Novel heterocyclic 1,3,4-oxadiazole derivatives of fluoroquinolones as a potent antibacterial agent: Synthesis and computational molecular modeling Mol. Divers. (IF 2.943) Pub Date : 2021-08-02 Allaka, Tejeswara Rao, Kummari, Bhaskar, Polkam, Naveen, Kuntala, Naveen, Chepuri, Kalyani, Anireddy, Jaya Shree
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In silico screening of neurokinin receptor antagonists as a therapeutic strategy for neuroinflammation in Alzheimer’s disease Mol. Divers. (IF 2.943) Pub Date : 2021-07-31 Satarker, Sairaj, Maity, Swastika, Mudgal, Jayesh, Nampoothiri, Madhavan
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Improved machine learning scoring functions for identification of Electrophorus electricus’s acetylcholinesterase inhibitors Mol. Divers. (IF 2.943) Pub Date : 2021-07-30 Ganeshpurkar, Ankit, Singh, Ravi, Shivhare, Shalini, Divya, Kumar, Devendra, Gutti, Gopichand, Singh, Ravibhushan, Kumar, Ashok, Singh, Sushil Kumar
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Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer’s disease Mol. Divers. (IF 2.943) Pub Date : 2021-07-29 Dhamodharan, G., Mohan, C. Gopi
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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 Mol. Divers. (IF 2.943) Pub Date : 2021-07-24 Tayyebeh Kohestani, S. Zahra Sayyed-Alangi, Zinatossadat Hossaini, Mohammad T. Baei
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Logistic matrix factorisation and generative adversarial neural network-based method for predicting drug-target interactions Mol. Divers. (IF 2.943) Pub Date : 2021-07-23 Sarra Itidal Abbou, Hafida Bouziane, Abdallah Chouarfia
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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) Mol. Divers. (IF 2.943) Pub Date : 2021-07-23 Kobra Nikoofar, Narges Saheb Ekhtiari
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Application of NMI-TfCl-mediated amide bond formation in the synthesis of biologically relevant oxadiazole derivatives employing less basic (hetero)aryl amines Mol. Divers. (IF 2.943) Pub Date : 2021-07-22 Merla Arjuna Rajendra, Muhammad Naseem, Muthipeedika Nibin Joy, K. Sunil, Ayyiliath Meleveetil Sajith, Fares Howari, Yousef Nazzal, Cijo Xavier, Mohammed B. Alshammari, Karickal Raman Haridas
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Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents Mol. Divers. (IF 2.943) Pub Date : 2021-07-19 Kushagra Kashyap, Mohammad Imran Siddiqi
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Special issue of molecular diversity on "AI and ML for small molecule drug discovery in the big data era". Mol. Divers. (IF 2.943) Pub Date : 2021-08-01 Kunal Roy
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Synthesis and evaluation of novel arylisoxazoles linked to tacrine moiety: in vitro and in vivo biological activities against Alzheimer’s disease Mol. Divers. (IF 2.943) Pub Date : 2021-07-17 Arezoo Rastegari, Maliheh Safavi, Fahimeh Vafadarnejad, Zahra Najafi, Roshanak Hariri, Syed Nasir Abbas Bukhari, Aida Iraji, Najmeh Edraki, Omidreza Firuzi, Mina Saeedi, Mohammad Mahdavi, Tahmineh Akbarzadeh
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Identification of kinase inhibitors that rule out the CYP27B1-mediated activation of vitamin D: an integrated machine learning and structure-based drug designing approach Mol. Divers. (IF 2.943) Pub Date : 2021-07-16 Kanupriya Mahajan, Himanshu Verma, Shalki Choudhary, Baddipadige Raju, Om Silakari
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Ensemble learning application to discover new trypanothione synthetase inhibitors Mol. Divers. (IF 2.943) Pub Date : 2021-07-15 Juan I. Alice, Carolina L. Bellera, Diego Benítez, Marcelo A. Comini, Pablo R. Duchowicz, Alan Talevi
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Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review Mol. Divers. (IF 2.943) Pub Date : 2021-07-14 Laureano E. Carpio, Yolanda Sanz, Rafael Gozalbes, Stephen J. Barigye
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AI in drug development: a multidisciplinary perspective Mol. Divers. (IF 2.943) Pub Date : 2021-07-12 Víctor Gallego, Roi Naveiro, Carlos Roca, David Ríos Insua, Nuria E. Campillo
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Type II c-Met inhibitors: molecular insight into crucial interactions for effective inhibition Mol. Divers. (IF 2.943) Pub Date : 2021-07-11 Tahereh Damghani, Maryam Elyasi, Somayeh Pirhadi, Zahra Haghighijoo, Somayeh Ghazi
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Hemagglutinin-esterase cannot be considered as a candidate for designing drug against COVID-19 Mol. Divers. (IF 2.943) Pub Date : 2021-07-09 Milad Zandi, Saber Soltani
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Predicting HIV drug resistance using weighted machine learning method at target protein sequence-level Mol. Divers. (IF 2.943) Pub Date : 2021-07-09 Qihang Cai, Rongao Yuan, Jian He, Menglong Li, Yanzhi Guo
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Evaluation of the target-specific therapeutic potential of herbal compounds for the treatment of cancer Mol. Divers. (IF 2.943) Pub Date : 2021-07-08 Shobha Upreti, Satish Chandra Pandey, Ila Bisht, Mukesh Samant
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Catalytic stereoselective Mannich-type reactions for construction of fluorinated compounds Mol. Divers. (IF 2.943) Pub Date : 2021-07-06 Minoo Dabiri, Noushin Farajinia Lehi, Reza Mohammadian
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Machine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases Mol. Divers. (IF 2.943) Pub Date : 2021-07-03 Yudith Cañizares-Carmenate, Karel Mena-Ulecia, Desmond MacLeod Carey, Yunier Perera-Sardiña, Erix W. Hernández-Rodríguez, Yovani Marrero-Ponce, Francisco Torrens, Juan A. Castillo-Garit
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In silico analysis and identification of antiviral coumarin derivatives against 3-chymotrypsin-like main protease of the novel coronavirus SARS-CoV-2 Mol. Divers. (IF 2.943) Pub Date : 2021-07-02 Rahman Abdizadeh, Farzin Hadizadeh, Tooba Abdizadeh
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In silico prediction of chemical-induced hematotoxicity with machine learning and deep learning methods Mol. Divers. (IF 2.943) Pub Date : 2021-07-01 Yuqing Hua, Yinping Shi, Xueyan Cui, Xiao Li
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Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking Mol. Divers. (IF 2.943) Pub Date : 2021-06-30 Philipe Oliveira Fernandes, Diego Magno Martins, Aline de Souza Bozzi, João Paulo A. Martins, Adolfo Henrique de Moraes, Vinícius Gonçalves Maltarollo
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Prospect of Anterior Gradient 2 homodimer inhibition via repurposing FDA-approved drugs using structure-based virtual screening Mol. Divers. (IF 2.943) Pub Date : 2021-06-28 Shafi Ullah, Shafi Ullah Khan, Abbas Khan, Muhammad Junaid, Humaira Rafiq, Thet Thet Htar, Yaxue Zhao, Syed Adnan Ali Shah, Abdul Wadood
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Exploration of chalcones and related heterocycle compounds as ligands of adenosine receptors: therapeutics development Mol. Divers. (IF 2.943) Pub Date : 2021-06-27 Chrisna Matthee, Gisella Terre’Blanche, Lesetja J. Legoabe, Helena D. Janse van Rensburg
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New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach Mol. Divers. (IF 2.943) Pub Date : 2021-06-24 Henrique S. Fernandes, Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira
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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 Mol. Divers. (IF 2.943) Pub Date : 2021-06-24 Parameshwara Chary Jilloju, Leentje Persoons, Sathish Kumar Kurapati, Dominique Schols, Steven De Jonghe, Dirk Daelemans, Rajeswar Rao Vedula
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New benzamide derivatives and their nicotinamide/cinnamamide analogs as cholinesterase inhibitors Mol. Divers. (IF 2.943) Pub Date : 2021-06-24 Mehmet Koca, Sinan Bilginer
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A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ Mol. Divers. (IF 2.943) Pub Date : 2021-06-23 Jingyu Zhu, Yingmin Jiang, Lei Jia, Lei Xu, Yanfei Cai, Yun Chen, Nannan Zhu, Huazhong Li, Jian Jin
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Evolving scenario of big data and Artificial Intelligence (AI) in drug discovery Mol. Divers. (IF 2.943) Pub Date : 2021-06-23 Manish Kumar Tripathi, Abhigyan Nath, Tej P. Singh, A. S. Ethayathulla, Punit Kaur
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Discovery of novel DGAT1 inhibitors by combination of machine learning methods, pharmacophore model and 3D-QSAR model Mol. Divers. (IF 2.943) Pub Date : 2021-06-23 Hui Zhang, Chen Shen, Hong-Rui Zhang, Wen-Xuan Chen, Qing-Qing Luo, Lan Ding
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QSAR modeling without descriptors using graph convolutional neural networks: the case of mutagenicity prediction Mol. Divers. (IF 2.943) Pub Date : 2021-06-19 Chiakang Hung, Giuseppina Gini
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